diff --git a/.bumpversion.cfg b/.bumpversion.cfg index c84f5846b..1f1c859c5 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -1,5 +1,5 @@ [bumpversion] -current_version = 0.4.7 +current_version = 0.4.8 commit = True tag = True parse = (?P\d+)\.(?P\d+)\.(?P\d+)(\-(?P[a-z]+)(?P\d+))? diff --git a/.github/workflows/cd.yml b/.github/workflows/cd.yml index d5f3def61..f79dabea2 100644 --- a/.github/workflows/cd.yml +++ b/.github/workflows/cd.yml @@ -17,10 +17,10 @@ jobs: steps: - uses: actions/checkout@v2 - - name: Set up Python 3.7 + - name: Set up Python 3.8 uses: actions/setup-python@v2 with: - python-version: 3.7 + python-version: 3.8 - name: Cache python dependencies id: cache-pip @@ -45,11 +45,23 @@ jobs: run: | SPHINXOPTS='-nW' make -C docs html - pre-commit: runs-on: ubuntu-latest timeout-minutes: 30 + strategy: + matrix: + include: + - name: pre-commit-errors + skip-hooks: pylint-warnings + strict: false + - name: pre-commit-warnings + skip-hooks: pylint-errors + strict: true + + name: ${{ matrix.name }} + continue-on-error: ${{ matrix.strict }} + steps: - uses: actions/checkout@v2 @@ -74,7 +86,7 @@ jobs: - name: Run pre-commit run: | - pre-commit run --all-files || (git status --short; git diff ; exit 1) + SKIP=${{ matrix.skip-hooks }} pre-commit run --all-files || (git status --short; git diff ; exit 1) tests: @@ -109,7 +121,7 @@ jobs: - name: Run pytest run: | - cd masci_tools/tests/ && ./run_all_cov.sh + cd tests/ && ./run_all_cov.sh - name: Upload code coverage report run: | @@ -118,7 +130,7 @@ jobs: publish: name: Publish to PyPi - needs: [docs, tests] # pre-commit is not yet ready (so we cannot depend on it) + needs: [docs, tests, pre-commit] #pylint-warnings could be added at some later point if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags') runs-on: ubuntu-latest steps: diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b66613fcf..71568a396 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -11,10 +11,10 @@ jobs: steps: - uses: actions/checkout@v2 - - name: Set up Python 3.7 + - name: Set up Python 3.8 uses: actions/setup-python@v2 with: - python-version: 3.7 + python-version: 3.8 - name: Cache python dependencies id: cache-pip @@ -40,10 +40,22 @@ jobs: SPHINXOPTS='-nW' make -C docs html pre-commit: - runs-on: ubuntu-latest timeout-minutes: 30 + strategy: + matrix: + include: + - name: pre-commit-errors + skip-hooks: pylint-warnings + strict: false + - name: pre-commit-warnings + skip-hooks: pylint-errors + strict: true + + name: ${{ matrix.name }} + continue-on-error: ${{ matrix.strict }} + steps: - uses: actions/checkout@v2 @@ -56,10 +68,10 @@ jobs: restore-keys: | pip-pre-commit- - - name: Set up Python 3.7 + - name: Set up Python 3.8 uses: actions/setup-python@v2 with: - python-version: 3.7 + python-version: 3.8 - name: Install python dependencies run: | @@ -68,7 +80,8 @@ jobs: - name: Run pre-commit run: | - pre-commit run --all-files || (git status --short; git diff ; exit 1) + SKIP=${{ matrix.skip-hooks }} pre-commit run --all-files || (git status --short; git diff ; exit 1) + tests: @@ -103,7 +116,7 @@ jobs: - name: Run pytest run: | - cd masci_tools/tests/ && ./run_all_cov.sh + cd tests/ && ./run_all_cov.sh - name: Upload code coverage report run: | diff --git a/.gitignore b/.gitignore index 3c95ca1c2..d312fd139 100644 --- a/.gitignore +++ b/.gitignore @@ -21,6 +21,7 @@ publish_to_pypi.sh __pycache__/ *.py[cod] *$py.class +*.py.bak # C extensions *.so diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index d0dac2aae..d4afe7a7c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,9 +10,12 @@ repos: types: [python] - id: trailing-whitespace types: [python] + - id: check-yaml + - id: check-added-large-files + - id: forbid-new-submodules - repo: git://github.com/pre-commit/mirrors-yapf - rev: v0.30.0 + rev: v0.31.0 hooks: - id: yapf name: yapf @@ -23,12 +26,31 @@ repos: )$ args: ['-i'] +- repo: https://github.com/ikamensh/flynt/ + rev: '0.55' + hooks: + - id: flynt + args: [ + '--line-length=120', + '--fail-on-change', + ] + - repo: local hooks: - - id: pylint - name: pylint + - id: pylint-errors + name: pylint-errors + entry: pylint + args: [-d, W, -d, R, -d, C] + verbose: true + types: [python] + language: system + exclude: '^(docs/)|(examples/)' + + - id: pylint-warnings + name: pylint-warnings entry: pylint + verbose: true types: [python] language: system exclude: '^(docs/)|(examples/)' diff --git a/.readthedocs.yml b/.readthedocs.yml index d7368472e..896b9e5d9 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -5,7 +5,7 @@ formats: - pdf python: - version: 3.7 + version: 3.8 install: - method: pip path: . diff --git a/.travis.yml b/.travis.yml deleted file mode 100644 index d88a25cdb..000000000 --- a/.travis.yml +++ /dev/null @@ -1,44 +0,0 @@ -dist: trusty -#sudo: required -language: python - -python: - - "2.7" - - "3.4" - - "3.5" - - "3.6" -matrix: - # mark build as complete as soon as the versions that may not fail is finished - fast_finish: true - include: - - python: 3.7 - dist: xenial - - python: 3.8 - dist: xenial - -notifications: - slack: - on_success: never - -cache: pip - -# does not work right now, probably because travis-ci org vs com ending -#before_install: - #- openssl aes-256-cbc -K $encrypted_88038449450e_key -iv $encrypted_88038449450e_iv -in publish_to_pypi.sh.enc -out publish_to_pypi.sh -d - -install: - - pip install -U pip wheel setuptools - - pip install pip==18.1 - - pip install -e . - -script: - - pip freeze - - cd masci_tools/tests/ && ./run_all.sh -after_success: - # upload code coverage report - - pip install codecov - - codecov - #- cd ../../ && pip install twine && ./publish_to_pypi.sh - -git: - depth: 3 diff --git a/docs/source/module_guide/code.rst b/docs/source/module_guide/code.rst index 891bd3f8a..a9c1fdb72 100644 --- a/docs/source/module_guide/code.rst +++ b/docs/source/module_guide/code.rst @@ -52,6 +52,9 @@ Calculation tools .. automodule:: masci_tools.tools.cf_calculation :members: +.. automodule:: masci_tools.tools.greensfunction + :members: + IO helper functions and file parsers +++++++++++++++++++++++++++++++++++++ diff --git a/docs/source/user_guide/fleurxmlmodifier.rst b/docs/source/user_guide/fleurxmlmodifier.rst index 220b305b9..9bfdd778d 100644 --- a/docs/source/user_guide/fleurxmlmodifier.rst +++ b/docs/source/user_guide/fleurxmlmodifier.rst @@ -81,7 +81,7 @@ On the other hand, there are shortcut methods that already know some paths: * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_attrib_value()`: user-friendly method for setting attributes in the xml file by specifying their name * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_first_attrib_value()`: user-friendly method for setting the first occurrence of an attribute in the xml file by specifying its name * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.add_number_to_attrib()`: user-friendly method for adding to or multiplying values of attributes in the xml file by specifying their name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_first_attrib_value()`: user-friendly method for adding to or multiplying values of the first occurrence of an attribute in the xml file by specifying its name + * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.add_number_to_first_attrib()`: user-friendly method for adding to or multiplying values of the first occurrence of the attribute in the xml file by specifying their name * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_text()`: user-friendly method for setting text on xml elements in the xml file by specifying their name * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_first_text()`: user-friendly method for setting the text on the first occurrence of an xml element in the xml file by specifying its name * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_simple_tag()`: user-friendly method for creating and setting attributes on simple xml elements (only attributes) in the xml file by specifying its name diff --git a/masci_tools/__init__.py b/masci_tools/__init__.py index d065cc5d2..c0652dd05 100644 --- a/masci_tools/__init__.py +++ b/masci_tools/__init__.py @@ -13,6 +13,6 @@ ''' import logging -__version__ = '0.4.7' +__version__ = '0.4.8' logging.getLogger(__name__).addHandler(logging.NullHandler()) diff --git a/masci_tools/io/common_functions.py b/masci_tools/io/common_functions.py index c490b5c26..c57d899a0 100644 --- a/masci_tools/io/common_functions.py +++ b/masci_tools/io/common_functions.py @@ -353,8 +353,7 @@ def get_ef_from_potfile(potfile): """ extract fermi energy from potfile """ - f = open_general(potfile) - with f: + with open_general(potfile) as f: txt = f.readlines() ef = float(txt[3].split()[1]) return ef @@ -411,14 +410,14 @@ def convert_to_fortran(val, quote_strings=True): else: val_str = '.false.' elif isinstance(val, numbers.Integral): - val_str = '{:d}'.format(val) + val_str = f'{val:d}' elif isinstance(val, numbers.Real): - val_str = ('{:18.10e}'.format(val)).replace('e', 'd') + val_str = f'{val:18.10e}'.replace('e', 'd') elif isinstance(val, str): if quote_strings: - val_str = "'{!s}'".format(val) + val_str = f"'{val!s}'" else: - val_str = '{!s}'.format(val) + val_str = f'{val!s}' else: raise ValueError(f"Invalid value '{val}' of type '{type(val)}' passed, accepts only booleans, ints, " 'floats and strings') diff --git a/masci_tools/io/fleurxmlmodifier.py b/masci_tools/io/fleurxmlmodifier.py index 1fec2c0f2..301cad805 100644 --- a/masci_tools/io/fleurxmlmodifier.py +++ b/masci_tools/io/fleurxmlmodifier.py @@ -18,7 +18,7 @@ """ from collections import namedtuple from lxml import etree -import copy + from masci_tools.util.xml.collect_xml_setters import XPATH_SETTERS, SCHEMA_DICT_SETTERS, NMMPMAT_SETTERS #Enable warnings for missing docstrings #pylint: enable=missing-function-docstring @@ -83,7 +83,6 @@ def __init__(self, validate_signatures=True): self._tasks = [] self.validate_signatures = validate_signatures - @classmethod def fromList(cls, task_list, *args, **kwargs): """ @@ -98,8 +97,18 @@ def fromList(cls, task_list, *args, **kwargs): """ fm = cls(*args, **kwargs) + fm.add_task_list(task_list) + return fm + + def add_task_list(self, task_list): + """ + Add a list of tasks to be added + + :param task_list: list of tuples first index is the name of the method + second is defining the arguments by keyword in a dict + """ - facade_methods = fm.get_avail_actions() + facade_methods = self.get_avail_actions() for name, kwargs in task_list: try: @@ -107,8 +116,6 @@ def fromList(cls, task_list, *args, **kwargs): except KeyError as exc: raise ValueError(f"Unknown modification method '{name}'") from exc - return fm - def _validate_signature(self, name, *args, **kwargs): """ Validate that the given arguments to the registration @@ -139,7 +146,7 @@ def _validate_signature(self, name, *args, **kwargs): except TypeError as exc: raise TypeError( f"The given arguments for the registration method '{name}' are not valid for the XML modifying function" - ) from exc + f'The following error was raised: {exc}') from exc @classmethod def apply_modifications(cls, xmltree, nmmp_lines, modification_tasks, validate_changes=True): @@ -180,10 +187,6 @@ def apply_modifications(cls, xmltree, nmmp_lines, modification_tasks, validate_c action = cls.nmmpmat_functions[task.name] nmmp_lines = action(xmltree, nmmp_lines, schema_dict, *task.args, **task.kwargs) - elif task.name in cls.no_xmltree_functions: - action = cls.nmmpmat_functions[task.name] - nmmp_lines = action(xmltree, nmmp_lines, schema_dict, *task.args, **task.kwargs) - else: raise ValueError(f'Unknown task {task.name}') diff --git a/masci_tools/io/kkr_params.py b/masci_tools/io/kkr_params.py index 4812f61a1..f02bcb832 100644 --- a/masci_tools/io/kkr_params.py +++ b/masci_tools/io/kkr_params.py @@ -18,7 +18,7 @@ __copyright__ = ('Copyright (c), 2017, Forschungszentrum Jülich GmbH,' 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' -__version__ = '1.8.5' +__version__ = '1.8.6' __contributors__ = 'Philipp Rüßmann' # This defines the default parameters for KKR used in the aiida plugin: @@ -343,6 +343,14 @@ def __init__(self, **kwargs): ('QBOUND', [None, '%e', False, 'Self-consistency control: Lower limit of rms-error in potential to stop iterations.']), + ('NSIMPLEMIXFIRST', [ + None, '%i', False, + 'Self-consistency control: Number of simple mixing steps to do before starting more aggressive mixing scheme (only has effect for IMIX>3).' + ]), + ('DENEF_MIXSCALE', [ + None, '%f', False, + 'Self-consistency control: Inverse scaling factor for charge neutrality mixing, should nirmally be set to the value the denisty at EF (used only with semi-circle contour integration).' + ]), # mixing of noco angles ('SPINMIXQBOUND', [ None, '%e', False, @@ -396,24 +404,63 @@ def __init__(self, **kwargs): None, '%i', False, 'Exchange coupling: allow for the selection of specific sites in j in the unit cell, which should be considered in the calculation (default: all sites)' ]), - ('EFSET', [ - None, '%f', False, - 'Set Fermi level of jellium starting potential generated by voronoi to this value. Only used by voronoi code.' - ]), + ('EFSET', + [None, '%f', False, 'Set Fermi level (in voronoi of the jellium starting potential) to this value.']), # Bogoliubov de Gennes mode: ('', [ None, '%l', False, 'Superconductivity: Activate Bogoliubov de Gennes (BdG) mode. Attention: needs Chebychev solver!' ]), - ('', [None, '%f', False, 'Superconductivity: Starting value of BdG coupling constant in Ry']), - ('', [None, '%f', False, 'Superconductivity: Electron-phonon coupling parameter in Ry']), + ('', + [None, '%f', False, + 'Superconductivity: Starting value of BdG coupling constant in Ry (defaults to 1e-4)']), + ('', + [None, '%f', False, 'Superconductivity: Electron-phonon coupling parameter in Ry (defaults to 1.0)']), + ('', [ + None, '%f', False, + 'Superconductivity: Scaling factor for lambda_BdG on some L channels (e.g. used to get more structure into BdG matrix. Defaults to 1.0)' + ]), ('', [ None, '%f', False, 'Superconductivity: Scaling factor for lambda_BdG (e.g. used to deactivate BdG coupling in some layers by setting the value to 0)' ]), - ('', [None, '%l', False, 'Superconductivity: Old or new version of BdG solver.']), + ('', [ + None, '%f', False, + 'Superconductivity: Mixing factor used in the mixing of the BdG Delta (defaults to 0.1)' + ]), + ('', [ + None, '%f', False, + 'Superconductivity: Mixing factor used in the Broyden mixing of the BdG Delta (defaults to value of )' + ]), + ('', [ + None, '%i', False, + 'Superconductivity: Number of simple mixing steps before Broyden for BdG Delta starts (defaults to 1).' + ]), + ('', + [None, '%i', False, 'Superconductivity: Memory length of Broyden mixing (defaults to 20)']), + ('', [ + None, '%f', False, + 'Superconductivity: Smearing temperature for the calculation of the anomalous density (used to calculate Tc, defaults to 0).' + ]), + ('', [ + None, '%l', False, + 'Superconductivity: Use only the ee block in the contour integration and mirror the results for the hh block (works only for Temp_BdG=0, defaults to False)' + ]), ('', [None, '%s', False, 'Superconductivity: String input for some test options with BdG']), + # misc + ('IM_E_CIRC_MIN', [ + None, '%f', False, + 'Minimal imaginary part (for energy point closest to EF) in semi-circular contour (needs USE_SEMI_CIRCLE_CONTOUR to become active.' + ]), + ('MAX_NUM_KMESH', [ + None, '%i', False, + 'Maximal number of differet k-meshes used to coarsen the BZ integration at elevated imaginary parts of the energy.' + ]), + ('WFAC_RENORM', [ + None, '%f', False, + 'Renormalization factor for energy integration weights (can be used to shift the Fermi level around).' + ]), # array dimensions ('NSHELD', [None, '%i', False, 'Array dimension: number of shells (default: 300)']), ('IEMXD', [None, '%i', False, 'Array dimension: number of energy points (default: 101)']), @@ -421,6 +468,8 @@ def __init__(self, **kwargs): ('IPAND', [None, '%i', False, 'Array dimension: number of shapefunction panels']), ('NPRINCD', [None, '%i', False, 'Array dimension: number of layers in each principle layer (decimation technique).']), + ('KPOIBZ', [None, '%i', False, 'Array dimension: Max number of k-points in IBZ']), + ('NATOMIMPD', [None, '%i', False, 'Array dimension: needed for Jij']), # new style run options ('', [None, '%l', False, "Run option: calculation of cluster Green function at E Fermi (former: 'GF-EF')"]), @@ -430,7 +479,7 @@ def __init__(self, **kwargs): ]), ('', [None, '%l', False, "Run option: set SOC strength to 0 for all atoms (former: 'NOSOC')"]), - ('', [ + ('', [ None, '%l', False, 'Run option: decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only' ]), @@ -466,6 +515,10 @@ def __init__(self, **kwargs): None, '%l', False, "Run option: write files ascii-format. only effective with some other write-options (former: 'fileverb')" ]), + ('', [ + None, '%l', False, + 'Run option: force using symmetries of the Brillouin zone (effective only for the Chebychev solver, should not be used with SOC!)' + ]), ('', [ None, '%l', False, "Run option: only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')" @@ -580,6 +633,8 @@ def __init__(self, **kwargs): "Run option: keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')" ]), ('', [None, '%l', False, "Run option: use semicore contour (former: 'SEMICORE')"]), + ('', + [None, '%l', False, 'Run option: use semi-circular energy contour (set number of points with NPT1)']), ('', [None, '%l', False, "Run option: keeping only spherical component of potential (former: 'Vspher')"]), ('', [None, '%l', False, "Run option: add virtual atoms (former: 'VIRATOMS')"]), @@ -758,7 +813,7 @@ def __init__(self, **kwargs): self.__params_type = 'kkr' #default value, also possible: 'voronoi', 'kkrimp' valid_types = ['kkr', 'voronoi', 'kkrimp'] if self.__params_type not in valid_types: - raise ValueError('params_type can only be one of {} but got {}'.format(valid_types, self.__params_type)) + raise ValueError(f'params_type can only be one of {valid_types} but got {self.__params_type}') # initialize keywords dict if self.__params_type == 'kkrimp': @@ -832,7 +887,7 @@ def get_dict(self, group=None, subgroup=None): ] } if group in ['lattice', 'chemistry', 'accuracy', 'external fields', 'scf cycle', 'other']: - print('Returning only values belonging to group %s' % group) + print(f'Returning only values belonging to group {group}') tmp_dict = {} for key in list(out_dict.keys()): desc = self.__description[key] @@ -849,7 +904,7 @@ def get_dict(self, group=None, subgroup=None): #check for subgrouping and overwrite tmp_dict accordingly if group in ['lattice', 'chemistry', 'accuracy']: if subgroup in subgroups_all[group]: - print('Restrict keys additionally to subgroup %s' % subgroup) + print(f'Restrict keys additionally to subgroup {subgroup}') tmp_dict2 = {} for key in list(tmp_dict.keys()): desc = self.__description[key] @@ -877,7 +932,7 @@ def _get_type_from_string(self, fmtstr): keytype = str else: print('Error: type of keyvalue not found:', fmtstr) - raise TypeError('Type not found for format string: {}'.format(fmtstr)) + raise TypeError(f'Type not found for format string: {fmtstr}') return keytype def get_type(self, key): @@ -960,7 +1015,7 @@ def _check_valuetype(self, key): def get_value(self, key): """Gets value of keyword 'key'""" if key not in list(self.values.keys()): - print('Error key ({}) not found in values dict! {}'.format(key, self.values)) + print(f'Error key ({key}) not found in values dict! {self.values}') raise KeyError else: # deal with special cases of runopt and testopt (lists of codewords) @@ -974,7 +1029,7 @@ def set_value(self, key, value, silent=False): if value is None: if not silent: print('Warning setting value None is not permitted!') - print('Use remove_value funciton instead! Ignore keyword {}'.format(key)) + print(f'Use remove_value funciton instead! Ignore keyword {key}') else: key = key.upper() # make case insensitive if self.__params_type == 'kkrimp' and key == 'XC': @@ -1119,7 +1174,7 @@ def _check_mandatory(self): set_of_mandatory = set(self.get_all_mandatory()) set_of_keys = set([key[0] for key in self.get_set_values()]) print(set_of_mandatory - set_of_keys, 'missing') - raise ValueError('Missing mandatory key(s): {}'.format(set_of_mandatory - set_of_keys)) + raise ValueError(f'Missing mandatory key(s): {set_of_mandatory - set_of_keys}') def _check_array_consistency(self): """Check all keys in __listargs if they match their specification (mostly 1D array, except for special cases e.g. )""" @@ -1140,21 +1195,20 @@ def _check_array_consistency(self): # automatically convert if naez==1 and only 1D array is given if self.__listargs[key] == 1 and len(array( self.values[key]).shape) == 1 and key not in ['ZPERIODL', 'ZPERIODR']: - print('Warning: expected 2D array for %s but got 1D array, converting automatically' % key) + print(f'Warning: expected 2D array for {key} but got 1D array, converting automatically') self.values[key] = array([self.values[key]]) tmpdims = array(self.values[key]).shape if tmpdims[0] != cmpdims[0]: tmpsuccess = False - if len(tmpdims) == 2: - if tmpdims[1] != cmpdims[1]: - tmpsuccess = False + if len(tmpdims) == 2 and tmpdims[1] != cmpdims[1]: + tmpsuccess = False #success.append(tmpsuccess) if not tmpsuccess: print('check consistency:', key, self.values[key], cmpdims, tmpdims, tmpsuccess) - raise TypeError('Error: array input not consistent for key {}'.format(key)) + raise TypeError(f'Error: array input not consistent for key {key}') - def _check_input_consistency(self, set_lists_only=False): + def _check_input_consistency(self, set_lists_only=False, verbose=False): """Check consistency of input, to be done before wrinting to inputcard""" from numpy import array @@ -1178,6 +1232,7 @@ def _check_input_consistency(self, set_lists_only=False): nrbasis = keywords[''] else: nrbasis = 1 + lmax = keywords['LMAX'] listargs = dict([['', naez], ['', nlbasis], ['', nrbasis], ['', natyp], ['', natyp], ['', natyp], ['', natyp], ['', natyp], @@ -1185,12 +1240,12 @@ def _check_input_consistency(self, set_lists_only=False): ['', nlbasis], ['', nrbasis], ['', natyp], ['BZDIVIDE', 3], ['', nrbasis], ['ZPERIODL', 3], ['', nrbasis], ['ZPERIODR', 3], ['LDAU_PARA', 5], ['CPAINFO', 2], ['', 2], ['FILES', 2], ['DECIFILES', 2], - ['', natyp], ['', natyp]]) + ['', naez], ['', natyp], ['', (lmax + 1)**2]]) # deal with special stuff for voronoi: if self.__params_type == 'voronoi': - listargs[''] = natyp + listargs[''] = naez self.update_to_voronoi() - special_formatting = ['BRAVAIS', 'RUNOPT', 'TESTOPT', 'FILES', 'DECIFILES'] + special_formatting = ['BRAVAIS', 'RUNOPT', 'TESTOPT', 'FILES', 'DECIFILES', 'JIJSITEI', 'JIJSITEJ'] else: special_formatting = ['RUNFLAG', 'TESTFLAG'] listargs = dict([['HFIELD', 2]]) @@ -1221,10 +1276,10 @@ def _check_input_consistency(self, set_lists_only=False): # WARNING: KSHAPE should be 2*INS !!! if 'INS' not in set_values and 'KSHAPE' in set_values: self.set_value('INS', self.get_value('KSHAPE') // 2) - print('setting INS automatically with KSHAPE value ({})'.format(self.get_value('KSHAPE') // 2)) + print(f"setting INS automatically with KSHAPE value ({self.get_value('KSHAPE') // 2})") elif 'INS' in set_values and 'KSHAPE' not in set_values: self.set_value('KSHAPE', self.get_value('INS') * 2) - print('setting KSHAPE automatically with INS value ({})'.format(self.get_value('INS') * 2)) + print(f"setting KSHAPE automatically with INS value ({self.get_value('INS') * 2})") elif 'INS' in set_values and 'KSHAPE' in set_values: ins = self.get_value('INS') kshape = self.get_value('KSHAPE') @@ -1234,10 +1289,10 @@ def _check_input_consistency(self, set_lists_only=False): ) raise ValueError('INS,KSHAPE mismatch') - def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): + def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard', no_check=False, verbose=False): """ Fill new inputcard with keywords/values - automatically check for input consistency + automatically check for input consistency (can be disabled by the no_check input) if is_voro_calc==True change mandatory list to match voronoi code, default is KKRcode """ from numpy import array @@ -1247,7 +1302,7 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): self.__params_type = 'voronoi' # check for inconsistencies in input before writing file - self._check_input_consistency() + self._check_input_consistency(set_lists_only=no_check) #rename for easy reference keywords = self.values @@ -1363,6 +1418,8 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): tmpl = '' for key in sorted_keylist: if keywords[key] is not None: + if verbose: + print('writing', key, keywords[key]) # go through different formatting options (first normal case then special cases) if (not key in list(self.__listargs.keys())) and (not key in self.__special_formatting): tmpfmt = (keyfmts[key]).replace('%l', '%s') @@ -1376,7 +1433,7 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): repltxt = '' for i in range(len(tmpfmt)): repltxt += ' ' + tmpfmt[i] % (keywords[key][i]) - tmpl += '%s= %s\n' % (key, repltxt) + tmpl += f'{key}= {repltxt}\n' elif key == 'BRAVAIS': self.values[key] = array(self.values[key]) tmpl += ('BRAVAIS\n' + keyfmts[key] + @@ -1390,8 +1447,8 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): repltxt = runops[iop] nblanks = 8 - len(repltxt) if nblanks < 0: - print('WARNING for replacement of RUNOPTION %s: too long?' % repltxt) - print('RUNOPT %s is ignored and was not set!' % repltxt) + print(f'WARNING for replacement of RUNOPTION {repltxt}: too long?') + print(f'RUNOPT {repltxt} is ignored and was not set!') else: repltxt = repltxt + ' ' * nblanks tmpl += repltxt @@ -1403,8 +1460,8 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): repltxt = testops[iop] nblanks = 8 - len(repltxt) if nblanks < 0: - print('WARNING for replacement of TESTOPTION %s: too long?' % repltxt) - print('TESTOPT %s is ignored and was not set!' % repltxt) + print(f'WARNING for replacement of TESTOPTION {repltxt}: too long?') + print(f'TESTOPT {repltxt} is ignored and was not set!') else: repltxt = repltxt + ' ' * nblanks tmpl += repltxt @@ -1412,9 +1469,9 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): tmpl += '\n' tmpl += '\n' elif key == 'XINIPOL': - tmpl += '%s=' % key + tmpl += f'{key}=' for ival in range(len(self.values[key])): - tmpl += (' %s' % keyfmts[key]) % self.values[key][ival] + tmpl += f' {keyfmts[key]}' % self.values[key][ival] tmpl += '\n' elif key == 'FILES': files_changed = 0 @@ -1433,14 +1490,21 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): % (self.values[key][0], self.values[key][1])) tmpl += 'FILES\n' tmpl += '\n' - tmpl += '%s\n' % self.values[key][0] + tmpl += f'{self.values[key][0]}\n' tmpl += '\n' - tmpl += '%s\n' % self.values[key][1] + tmpl += f'{self.values[key][1]}\n' tmpl += 'scoef\n' elif key == 'DECIFILES': tmpl += 'DECIFILES\n' - tmpl += '%s\n' % self.values[key][0] - tmpl += '%s\n' % self.values[key][1] + tmpl += f'{self.values[key][0]}\n' + tmpl += f'{self.values[key][1]}\n' + elif key in ['JIJSITEI', 'JIJSITEJ']: + tmpl += f'{key}= ' + jijsite = self.values[key] + tmpl += '%i ' % jijsite[0] + for isite in range(jijsite[0]): + tmpl += '%i ' % jijsite[1 + isite] + tmpl += '\n' elif self.__params_type == 'kkrimp' and key == 'RUNFLAG' or key == 'TESTFLAG': # for kkrimp ops = keywords[key] @@ -1453,30 +1517,30 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): # keys that have array values if key in ['', '', '']: # RBASIS needs special formatting since three numbers are filled per line - tmpl += '%s\n' % key + tmpl += f'{key}\n' for ival in range(self.__listargs[key]): tmpl += (keyfmts[key] + '\n') % (self.values[key][ival][0], self.values[key][ival][1], self.values[key][ival][2]) elif key in ['CPAINFO', '']: - tmpl += '%s= ' % key + tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1]) elif key in ['BZDIVIDE', 'ZPERIODL', 'ZPERIODR']: - tmpl += '%s= ' % key + tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1], self.values[key][2]) elif key in ['LDAU_PARA']: - tmpl += '%s= ' % key + tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1], self.values[key][2], self.values[key][3], self.values[key][4]) elif self.__params_type == 'kkrimp' and key in ['HFIELD']: # for kkrimp - tmpl += '%s= ' % key + tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1]) else: #print(key, self.__listargs[key], len(self.values[key])) - tmpl += '%s\n' % key + tmpl += f'{key}\n' for ival in range(self.__listargs[key]): tmpl += (keyfmts[key] + '\n') % (self.values[key][ival]) else: - print('Error trying to write keyword %s but writing failed!' % key) + print(f'Error trying to write keyword {key} but writing failed!') raise ValueError # to make inputcard more readable insert some blank lines after certain keys @@ -1495,7 +1559,7 @@ def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): with open_general(output, u'w') as f: f.write(tmpl) - def read_keywords_from_inputcard(self, inputcard='inputcard'): + def read_keywords_from_inputcard(self, inputcard='inputcard', verbose=False): """ Read list of keywords from inputcard and extract values to keywords dict @@ -1505,11 +1569,10 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'): from numpy import shape, array from masci_tools.io.common_functions import get_aBohr2Ang - # some print statements with debug info debug = False - - if debug: - print('start reading {}'.format(inputcard)) + if verbose: + print(f'start reading {inputcard}') + debug = True txt = open_general(inputcard, 'r').readlines() keywords = self.values @@ -1517,7 +1580,7 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'): #TODO loop over known keywords and fill with values found in inputcard # first read array dimensions - read_first = ['NAEZ', 'NATYP', '', ''] + read_first = ['NAEZ', 'NATYP', '', '', 'LMAX'] read_already = [] for key in read_first: valtxt = self._find_value(key, txt, debug=debug) @@ -1531,7 +1594,7 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'): # then set self.__special_formatting and self.__listargs in _check_input_consistency # needs NAEZ, NATYP, NLBASIS, NRBASIS to be set to get array dimensions correct - self._check_input_consistency(set_lists_only=True) + self._check_input_consistency(set_lists_only=True, verbose=verbose) # try to read keywords from inputcard and fill self.values for key in keywords: @@ -1544,7 +1607,10 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'): if key not in self.__special_formatting: # determine if more than one line is read in if key in self.__listargs and key not in ['ZPERIODL', 'ZPERIODR', 'BZDIVIDE']: - lines = list(range(1, self.__listargs[key] + 1)) + itmp = self.__listargs[key] + if itmp is None: + itmp = 0 + lines = list(range(1, itmp + 1)) else: lines = [1] else: # special formatting keys @@ -1617,10 +1683,14 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'): # finally check if some input of the old style was given and read it in natyp = self.get_value('NATYP') if natyp is None: + if debug: + print('set NATYP=NAEZ') natyp = self.get_value('NAEZ') # look for old RBASIS input style if self.get_value('') is None: + if debug: + print('look for RBASIS instead of ') rbasis = [] for iatom in range(natyp): rbasis.append([float(i) for i in self._find_value('RBASIS', txt, 1 + iatom, 1, 3, debug=debug)]) @@ -1639,9 +1709,13 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'): atominfo = True tmp = [] if atominfo_c: + if debug: + print('read ATOMINFOC') for iatom in range(natyp): tmp.append(self._find_value('ATOMINFOC', txt, 2 + iatom, 1, 14, debug=debug)) elif atominfo: + if debug: + print('read ATOMINFO') for iatom in range(natyp): tmp.append(self._find_value('ATOMINFO', txt, 2 + iatom, 1, 12, debug=debug)) if atominfo_c or atominfo: @@ -1711,7 +1785,7 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'): self.set_value('ZPERIODR', array(zper_r) * alat2ang) if debug: - print('extracted parameters: {}'.format(self.get_set_values())) + print(f'extracted parameters: {self.get_set_values()}') def _find_value(self, charkey, txt, line=1, item=1, num=1, debug=False): """ @@ -1726,7 +1800,7 @@ def _find_value(self, charkey, txt, line=1, item=1, num=1, debug=False): returns :: valtxt string or list of strings depending on num setting """ if debug: - print('find_value: {}'.format(charkey)) + print(f'find_value: {charkey}') try: iline = [ii for ii in range(len(txt)) if charkey in txt[ii]][0] except IndexError: @@ -1741,7 +1815,7 @@ def _find_value(self, charkey, txt, line=1, item=1, num=1, debug=False): startpos = txtline.index(charkey) valtxt = nextline[startpos:].split()[item - 1:item - 1 + num] if debug: - print('find_value found {}'.format(valtxt)) + print(f'find_value found {valtxt}') if num == 1: return valtxt[0] else: diff --git a/masci_tools/io/parsers/fleur/fleur_outxml_parser.py b/masci_tools/io/parsers/fleur/fleur_outxml_parser.py index 80e39aa75..bf2d6f6c9 100644 --- a/masci_tools/io/parsers/fleur/fleur_outxml_parser.py +++ b/masci_tools/io/parsers/fleur/fleur_outxml_parser.py @@ -355,16 +355,22 @@ def parse_general_information(root, parser, outschema_dict, logger, iteration_to parser.determine_tasks(fleurmode, minimal=minimal_mode) #For certain fleur modes we need to overwrite the tasks - if fleurmode['dos'] or fleurmode['band']: + if fleurmode['dos'] or fleurmode['band'] or fleurmode['cf_coeff']: parser.iteration_tasks = ['iteration_number', 'fermi_energy'] if fleurmode['bz_integration'] == 'hist': parser.iteration_tasks = ['iteration_number', 'fermi_energy', 'bandgap'] + if fleurmode['plot']: + parser.iteration_tasks = [] #In this case there are multiple possibilities where fleur terminates + #So we discard all the iteration tasks + if fleurmode['relax'] and iteration_to_parse == 'last': if 'distances' in parser.iteration_tasks: parser.iteration_tasks.remove('distances') if 'magnetic_distances' in parser.iteration_tasks: parser.iteration_tasks.remove('magnetic_distances') + if 'nmmp_distances' in parser.iteration_tasks: + parser.iteration_tasks.remove('nmmp_distances') if logger is not None: logger.debug('The following tasks are performed on the root: %s', parser.general_tasks) diff --git a/masci_tools/io/parsers/fleur/fleur_schema/inpschema_todict.py b/masci_tools/io/parsers/fleur/fleur_schema/inpschema_todict.py index a3999b6d2..5ab965042 100644 --- a/masci_tools/io/parsers/fleur/fleur_schema/inpschema_todict.py +++ b/masci_tools/io/parsers/fleur/fleur_schema/inpschema_todict.py @@ -16,17 +16,19 @@ """ from .fleur_schema_parser_functions import * #pylint: disable=unused-wildcard-import from masci_tools.util.xml.common_functions import clear_xml +from masci_tools.util.xml.converters import convert_str_version_number from masci_tools.util.case_insensitive_dict import CaseInsensitiveDict from lxml import etree -def create_inpschema_dict(path): +def create_inpschema_dict(path, apply_patches=True): """ Creates dictionary with information about the FleurInputSchema.xsd. The functions, whose results are added to the schema_dict and the corresponding keys are defined in schema_actions :param path: str path to the folder containing the FleurInputSchema.xsd file + :param apply_patches: bool if True (default) the registered patching functions are applied after creation """ @@ -43,6 +45,7 @@ def create_inpschema_dict(path): 'omitt_contained_tags': get_omittable_tags, 'tag_info': get_tag_info, } + schema_patches = [convert_string_to_float_expr, patch_simple_elements] #print(f'processing: {path}/FleurInputSchema.xsd') xmlschema = etree.parse(path) @@ -50,14 +53,252 @@ def create_inpschema_dict(path): namespaces = {'xsd': 'http://www.w3.org/2001/XMLSchema'} inp_version = str(xmlschema.xpath('/xsd:schema/@version', namespaces=namespaces)[0]) + inp_version_tuple = convert_str_version_number(inp_version) schema_dict = {} schema_dict['inp_version'] = inp_version for key, action in schema_actions.items(): schema_dict[key] = action(xmlschema, namespaces, **schema_dict) + if key == '_basic_types' and apply_patches: + schema_dict[key] = patch_basic_types(schema_dict[key], inp_version_tuple) + #We cannot do the conversion to CaseInsensitiveDict before since we need the correct case #For these attributes in the attrib_path functions schema_dict['simple_elements'] = CaseInsensitiveDict(schema_dict['simple_elements']) + if apply_patches: + for patch_func in schema_patches: + patch_func(schema_dict, inp_version_tuple) + return schema_dict + + +def convert_string_to_float_expr(schema_dict, inp_version): + """ + Converts specified string attributes to float_expression for schema_dicts of versions + 0.32 and before. + + This enables the usage of the converted attributes in more xml modifying functions (shift_value) for example + + :param schema_dict: dictionary produced by the fleur_schema_parser_functions (modified in-place) + :param inp_version: input version converted to tuple of ints + """ + + TYPES_ENTRY = 'attrib_types' + EXPR_NAME = 'float_expression' + + CHANGE_TYPES = { + (0, 32): { + 'replace': {'mag_scale', 'mix_b', 'mix_relaxweightoffd', 'vol', 'warp_factor'} + }, + (0, 30): { + 'replace': {'precondparam'} + }, + (0, 29): { + 'replace': + {'vca_charge', 'energy', 'force_converged', 'forcealpha', 'fixed_moment', 'b_field', 'b_field_mt'} + }, + (0, 27): { + 'replace': { + 'Kmax', 'Gmax', 'GmaxXC', 'alpha', 'beta', 'b_cons_x', 'b_cons_y', 'dtilda', 'dvac', 'epsdisp', + 'epsforce', 'fermismearingenergy', 'fermismearingtemp', 'U', 'J', 'locx1', 'locx2', 'locy1', 'locy2', + 'logincrement', 'm', 'magmom', 'maxeigenval', 'mineigenval', 'maxenergy', 'minenergy', + 'maxtimetostartiter', 'ellow', 'elup', 'minDistance', 'phi', 'theta', 'radius', 'scale', 'sig_b_1', + 'sig_b_2', 'sigma', 'spindown', 'spinup', 'spinf', 'theta', 'thetaJ', 'tworkf', 'valenceelectrons', + 'weight', 'zsigma' + }, + 'add': {'value'} + } + } + + if inp_version >= (0, 33): + #After this version the issue was solved + return + + replace_set = set() + add_set = set() + + for version, changes in sorted(CHANGE_TYPES.items(), key=lambda x: x[0]): + + if inp_version < version: + continue + + version_replace_set = changes.get('replace', set()) + version_add_set = changes.get('add', set()) + version_remove_set = changes.get('remove', set()) + + replace_set = (replace_set | version_replace_set) - version_remove_set + add_set = (add_set | version_add_set) - version_remove_set + + for name in replace_set: + if name not in schema_dict[TYPES_ENTRY]: + raise ValueError(f'convert_string_to_float_expr failed. Attribute {name} does not exist') + if 'string' not in schema_dict[TYPES_ENTRY][name] and 'float' not in schema_dict[TYPES_ENTRY][name]: + raise ValueError( + f'convert_string_to_float_expr failed. Attribute {name} does not have string or float type') + schema_dict[TYPES_ENTRY][name] = [EXPR_NAME] + + for name in add_set: + if name not in schema_dict[TYPES_ENTRY]: + raise ValueError(f'convert_string_to_float_expr failed. Attribute {name} does not exist') + if 'string' not in schema_dict[TYPES_ENTRY][name]: + raise ValueError(f'convert_string_to_float_expr failed. Attribute {name} does not have string type') + schema_dict[TYPES_ENTRY][name].insert(0, EXPR_NAME) + + +def patch_basic_types(basic_types, inp_version): + """ + Patch the _basic_types entry to correct ambigouities + + :param schema_dict: dictionary produced by the fleur_schema_parser_functions (modified in-place) + :param inp_version: input version converted to tuple of ints + """ + + if inp_version >= (0, 33): + #After this version the issue was solved + return basic_types + + CHANGE_TYPES = { + (0, 32): { + 'add': { + 'KPointType': { + 'base_types': ['float_expression'], + 'length': 3 + }, + } + }, + (0, 28): { + 'add': { + 'AtomPosType': { + 'base_types': ['float_expression'], + 'length': 3 + }, + 'LatticeParameterType': { + 'base_types': ['float_expression'], + 'length': 1 + }, + 'SpecialPointType': { + 'base_types': ['float_expression'], + 'length': 3 + } + } + }, + } + + all_changes = {} + + for version, changes in sorted(CHANGE_TYPES.items(), key=lambda x: x[0]): + + if inp_version < version: + continue + + version_add = changes.get('add', {}) + version_remove = changes.get('remove', set()) + + all_changes = {key: val for key, val in {**all_changes, **version_add}.items() if key not in version_remove} + + for name, new_definition in all_changes.items(): + if name not in basic_types: + raise ValueError(f'patch_basic_types failed. Type {name} does not exist') + basic_types[name] = new_definition + + return basic_types + + +def patch_simple_elements(schema_dict, inp_version): + """ + Patch the simple_elememnts entry to correct ambigouities + + :param schema_dict: dictionary produced by the fleur_schema_parser_functions (modified in-place) + :param inp_version: input version converted to tuple of ints + """ + + ELEMENTS_ENTRY = 'simple_elements' + + if inp_version >= (0, 35): + #After this version the issue was solved + return + + CHANGE_TYPES = { + (0, 33): { + 'remove': {'row-1', 'row-2', 'row-3'} + }, + (0, 29): { + 'add': { + 'posforce': [{ + 'type': ['float_expression'], + 'length': 6 + }], + } + }, + (0, 28): { + 'add': { + 'q': [{ + 'type': ['float_expression'], + 'length': 3 + }], + }, + 'remove': {'abspos', 'relpos', 'filmpos'} + }, + (0, 27): { + 'add': { + 'abspos': [{ + 'type': ['float_expression'], + 'length': 3 + }], + 'relpos': [{ + 'type': ['float_expression'], + 'length': 3 + }], + 'filmpos': [{ + 'type': ['float_expression'], + 'length': 3 + }], + 'row-1': [{ + 'type': ['float_expression'], + 'length': 2 + }, { + 'type': ['float_expression'], + 'length': 3 + }, { + 'type': ['float'], + 'length': 4 + }], + 'row-2': [{ + 'type': ['float_expression'], + 'length': 2 + }, { + 'type': ['float_expression'], + 'length': 3 + }, { + 'type': ['float'], + 'length': 4 + }], + 'row-3': [{ + 'type': ['float_expression'], + 'length': 3 + }, { + 'type': ['float'], + 'length': 4 + }], + } + } + } + + all_changes = {} + + for version, changes in sorted(CHANGE_TYPES.items(), key=lambda x: x[0]): + + if inp_version < version: + continue + + version_add = changes.get('add', {}) + version_remove = changes.get('remove', set()) + + all_changes = {key: val for key, val in {**all_changes, **version_add}.items() if key not in version_remove} + + for name, new_definition in all_changes.items(): + if name not in schema_dict[ELEMENTS_ENTRY]: + raise ValueError(f'patch_simple_elements failed. Type {name} does not exist') + schema_dict[ELEMENTS_ENTRY][name] = new_definition diff --git a/masci_tools/io/parsers/fleur/fleur_schema/outschema_todict.py b/masci_tools/io/parsers/fleur/fleur_schema/outschema_todict.py index 78f2af11c..093fbbd1d 100644 --- a/masci_tools/io/parsers/fleur/fleur_schema/outschema_todict.py +++ b/masci_tools/io/parsers/fleur/fleur_schema/outschema_todict.py @@ -22,7 +22,7 @@ from collections import UserList -def create_outschema_dict(path, inp_path=None, inpschema_dict=None): +def create_outschema_dict(path, inpschema_dict): """ Creates dictionary with information about the FleurOutputSchema.xsd. The functions, whose results are added to the schema_dict and the corresponding keys @@ -59,15 +59,7 @@ def create_outschema_dict(path, inp_path=None, inpschema_dict=None): namespaces = {'xsd': 'http://www.w3.org/2001/XMLSchema'} out_version = str(xmlschema.xpath('/xsd:schema/@version', namespaces=namespaces)[0]) - if inpschema_dict is not None: - input_basic_types = inpschema_dict.get('_basic_types').get_unlocked() - else: - if inp_path is None: - inp_path = path.replace('FleurOutputSchema', 'FleurInputSchema') - #Parse type definitions directly from inputSchema - inpxmlschema = etree.parse(inp_path) - inpxmlschema, _ = clear_xml(inpxmlschema) - input_basic_types = get_basic_types(inpxmlschema, namespaces) + input_basic_types = inpschema_dict.get('_basic_types').get_unlocked() schema_dict = {} schema_dict['out_version'] = out_version diff --git a/masci_tools/io/parsers/hdf5/recipes.py b/masci_tools/io/parsers/hdf5/recipes.py index e39ec8b90..2815157b9 100644 --- a/masci_tools/io/parsers/hdf5/recipes.py +++ b/masci_tools/io/parsers/hdf5/recipes.py @@ -64,15 +64,22 @@ def dos_recipe_format(group): + """ + Format for denisty of states calculations retrieving the DOS from the given group + + :param group: str of the group the DOS should be taken from + + :returns: dict of the recipe to retrieve a DOS calculation + """ if group == 'Local': - atom_prefix = 'MT' + atom_prefix = 'MT:' elif group == 'jDOS': - atom_prefix = 'jDOS' + atom_prefix = 'jDOS:' elif group == 'Orbcomp': - atom_prefix = 'ORBCOMP' - elif group == 'mcd': - atom_prefix = 'MCD' + atom_prefix = 'ORB:' + elif group == 'MCD': + atom_prefix = 'At' else: raise ValueError(f'Unknown group: {group}') @@ -85,7 +92,7 @@ def dos_recipe_format(group): Transformation(name='get_all_child_datasets', args=(), kwargs={'ignore': 'energyGrid'}), AttribTransformation(name='add_partial_sums', attrib_name='atoms_groups', - args=('{atom_prefix}:{{}}'.format(atom_prefix=atom_prefix).format,), + args=(f'{atom_prefix}{{}}'.format,), kwargs={'make_set': True}), Transformation(name='multiply_scalar', args=(1.0 / HTR_TO_EV,), kwargs={}), Transformation( @@ -103,7 +110,7 @@ def dos_recipe_format(group): } }, 'attributes': { - 'dos_group': { + 'group_name': { 'h5path': f'/{group}', 'transforms': [ Transformation(name='get_name', args=(), kwargs={}), @@ -155,253 +162,35 @@ def dos_recipe_format(group): FleurDOS = dos_recipe_format('Local') FleurJDOS = dos_recipe_format('jDOS') FleurORBCOMP = dos_recipe_format('Orbcomp') -FleurMCD = dos_recipe_format('mcd') +FleurMCD = dos_recipe_format('MCD') -#Recipe for bandstructures -FleurBands = { - 'datasets': { - 'weights': { - 'h5path': - '/Local/BS', - 'transforms': [ - Transformation(name='get_all_child_datasets', args=(), kwargs={'ignore': ['eigenvalues', 'kpts']}), - AttribTransformation(name='add_partial_sums', - attrib_name='atoms_groups', - args=('MT:{}'.format,), - kwargs={'make_set': True}), - Transformation(name='split_array', args=(), kwargs={'suffixes': ['up', 'down']}), - Transformation(name='flatten_array', args=(), kwargs={}) - ], - 'unpack_dict': - True - }, - 'eigenvalues': { - 'h5path': - '/Local/BS/eigenvalues', - 'transforms': [ - AttribTransformation(name='shift_by_attribute', - attrib_name='fermi_energy', - args=(), - kwargs={ - 'negative': True, - }), - Transformation(name='multiply_scalar', args=(HTR_TO_EV,), kwargs={}), - Transformation(name='split_array', args=(), kwargs={ - 'suffixes': ['up', 'down'], - 'name': 'eigenvalues' - }), - Transformation(name='flatten_array', args=(), kwargs={}) - ], - 'unpack_dict': - True - }, - 'kpath': { - 'h5path': - '/kpts/coordinates', - 'transforms': [ - AttribTransformation(name='multiply_by_attribute', - attrib_name='reciprocal_cell', - args=(), - kwargs={'transpose': True}), - Transformation(name='calculate_norm', args=(), kwargs={'between_neighbours': True}), - Transformation(name='cumulative_sum', args=(), kwargs={}), - AttribTransformation(name='repeat_array_by_attribute', attrib_name='nbands', args=(), kwargs={}), - ] - }, - }, - 'attributes': { - 'n_types': { - 'h5path': - '/atoms', - 'description': - 'Number of atom types', - 'transforms': [ - Transformation(name='get_attribute', args=('nTypes',), kwargs={}), - Transformation(name='get_first_element', args=(), kwargs={}) - ] - }, - 'kpoints': { - 'h5path': '/kpts/coordinates', - }, - 'nkpts': { - 'h5path': - '/Local/BS/eigenvalues', - 'transforms': [ - Transformation(name='get_shape', args=(), kwargs={}), - Transformation(name='index_dataset', args=(1,), kwargs={}) - ] - }, - 'nbands': { - 'h5path': - '/Local/BS/eigenvalues', - 'transforms': [ - Transformation(name='get_shape', args=(), kwargs={}), - Transformation(name='index_dataset', args=(2,), kwargs={}) - ] - }, - 'atoms_elements': { - 'h5path': '/atoms/atomicNumbers', - 'description': 'Atomic numbers', - 'transforms': [Transformation(name='periodic_elements', args=(), kwargs={})] - }, - 'atoms_position': { - 'h5path': '/atoms/positions', - 'description': 'Atom coordinates per atom', - }, - 'atoms_groups': { - 'h5path': '/atoms/equivAtomsGroup' - }, - 'bravais_matrix': { - 'h5path': '/cell/bravaisMatrix', - 'description': 'Coordinate transformation internal to physical for atoms', - 'transforms': [Transformation(name='multiply_scalar', args=(BOHR_A,), kwargs={})] - }, - 'reciprocal_cell': { - 'h5path': '/cell/reciprocalCell' - }, - 'special_kpoint_indices': { - 'h5path': '/kpts/specialPointIndices', - 'transforms': [Transformation(name='shift_dataset', args=(-1,), kwargs={})] - }, - 'special_kpoint_labels': { - 'h5path': '/kpts/specialPointLabels', - 'transforms': [Transformation(name='convert_to_str', args=(), kwargs={})] - }, - 'fermi_energy': { - 'h5path': - '/general', - 'description': - 'fermi_energy of the system', - 'transforms': [ - Transformation(name='get_attribute', args=('lastFermiEnergy',), kwargs={}), - Transformation(name='get_first_element', args=(), kwargs={}) - ] - }, - 'spins': { - 'h5path': - '/general', - 'description': - 'number of distinct spin directions in the system', - 'transforms': [ - Transformation(name='get_attribute', args=('spins',), kwargs={}), - Transformation(name='get_first_element', args=(), kwargs={}) - ] - } - } -} -#Recipe for bandstructures without reading in weights -FleurSimpleBands = { - 'datasets': { - 'eigenvalues': { - 'h5path': - '/Local/BS/eigenvalues', - 'transforms': [ - AttribTransformation(name='shift_by_attribute', - attrib_name='fermi_energy', - args=(), - kwargs={ - 'negative': True, - }), - Transformation(name='multiply_scalar', args=(HTR_TO_EV,), kwargs={}), - Transformation(name='split_array', args=(), kwargs={ - 'suffixes': ['up', 'down'], - 'name': 'eigenvalues' - }), - Transformation(name='flatten_array', args=(), kwargs={}) - ], - 'unpack_dict': - True - }, - 'kpath': { - 'h5path': - '/kpts/coordinates', - 'transforms': [ - AttribTransformation(name='multiply_by_attribute', - attrib_name='reciprocal_cell', - args=(), - kwargs={'transpose': True}), - Transformation(name='calculate_norm', args=(), kwargs={'between_neighbours': True}), - Transformation(name='cumulative_sum', args=(), kwargs={}), - AttribTransformation(name='repeat_array_by_attribute', attrib_name='nbands', args=(), kwargs={}), - ] - }, - }, - 'attributes': { - 'kpoints': { - 'h5path': '/kpts/coordinates', - }, - 'nkpts': { - 'h5path': - '/Local/BS/eigenvalues', - 'transforms': [ - Transformation(name='get_shape', args=(), kwargs={}), - Transformation(name='index_dataset', args=(1,), kwargs={}) - ] - }, - 'nbands': { - 'h5path': - '/Local/BS/eigenvalues', - 'transforms': [ - Transformation(name='get_shape', args=(), kwargs={}), - Transformation(name='index_dataset', args=(2,), kwargs={}) - ] - }, - 'bravais_matrix': { - 'h5path': '/cell/bravaisMatrix', - 'description': 'Coordinate transformation internal to physical for atoms', - 'transforms': [Transformation(name='multiply_scalar', args=(BOHR_A,), kwargs={})] - }, - 'reciprocal_cell': { - 'h5path': '/cell/reciprocalCell' - }, - 'special_kpoint_indices': { - 'h5path': '/kpts/specialPointIndices', - 'transforms': [Transformation(name='shift_dataset', args=(-1,), kwargs={})] - }, - 'special_kpoint_labels': { - 'h5path': '/kpts/specialPointLabels', - 'transforms': [Transformation(name='convert_to_str', args=(), kwargs={})] - }, - 'fermi_energy': { - 'h5path': - '/general', - 'description': - 'fermi_energy of the system', - 'transforms': [ - Transformation(name='get_attribute', args=('lastFermiEnergy',), kwargs={}), - Transformation(name='get_first_element', args=(), kwargs={}) - ] - }, - 'spins': { - 'h5path': - '/general', - 'description': - 'number of distinct spin directions in the system', - 'transforms': [ - Transformation(name='get_attribute', args=('spins',), kwargs={}), - Transformation(name='get_first_element', args=(), kwargs={}) - ] - } - } -} +def bands_recipe_format(group, simple=False): + """ + Format for bandstructure calculations retrieving weights from the given group + :param group: str of the group the weights should be taken from + :param simple: bool, if True no additional weights are retrieved with the produced recipe -def get_fleur_bands_specific_weights(weight_name): + :returns: dict of the recipe to retrieve a bandstructure calculation """ - Recipe for bandstructure calculations only retrieving one - additional weight besides the eigenvalues and kpath - :param weight_name: key or list of keys of the weight(s) to retrieve + if group == 'Local': + atom_prefix = 'MT:' + elif group == 'jDOS': + atom_prefix = 'jDOS:' + elif group == 'Orbcomp': + atom_prefix = 'ORB:' + elif group == 'MCD': + atom_prefix = 'At' + else: + raise ValueError(f'Unknown group: {group}') - :returns: dict of the recipe to retrieve a simple bandstructure - plus the one specified weight - """ recipe = { 'datasets': { 'eigenvalues': { 'h5path': - '/Local/BS/eigenvalues', + f'/{group}/BS/eigenvalues', 'transforms': [ AttribTransformation(name='shift_by_attribute', attrib_name='fermi_energy', @@ -436,15 +225,11 @@ def get_fleur_bands_specific_weights(weight_name): }, }, 'attributes': { - 'n_types': { - 'h5path': - '/atoms', - 'description': - 'Number of atom types', + 'group_name': { + 'h5path': f'/{group}', 'transforms': [ - Transformation(name='get_attribute', args=('nTypes',), kwargs={}), - Transformation(name='get_first_element', args=(), kwargs={}) - ] + Transformation(name='get_name', args=(), kwargs={}), + ], }, 'kpoints': { 'h5path': '/kpts/coordinates', @@ -470,6 +255,16 @@ def get_fleur_bands_specific_weights(weight_name): 'description': 'Atomic numbers', 'transforms': [Transformation(name='periodic_elements', args=(), kwargs={})] }, + 'n_types': { + 'h5path': + '/atoms', + 'description': + 'Number of atom types', + 'transforms': [ + Transformation(name='get_attribute', args=('nTypes',), kwargs={}), + Transformation(name='get_first_element', args=(), kwargs={}) + ] + }, 'atoms_position': { 'h5path': '/atoms/positions', 'description': 'Atom coordinates per atom', @@ -477,14 +272,14 @@ def get_fleur_bands_specific_weights(weight_name): 'atoms_groups': { 'h5path': '/atoms/equivAtomsGroup' }, + 'reciprocal_cell': { + 'h5path': '/cell/reciprocalCell' + }, 'bravais_matrix': { 'h5path': '/cell/bravaisMatrix', 'description': 'Coordinate transformation internal to physical for atoms', 'transforms': [Transformation(name='multiply_scalar', args=(BOHR_A,), kwargs={})] }, - 'reciprocal_cell': { - 'h5path': '/cell/reciprocalCell' - }, 'special_kpoint_indices': { 'h5path': '/kpts/specialPointIndices', 'transforms': [Transformation(name='shift_dataset', args=(-1,), kwargs={})] @@ -516,6 +311,41 @@ def get_fleur_bands_specific_weights(weight_name): } } + if simple: + return recipe + + recipe['datasets']['weights'] = { + 'h5path': + f'/{group}/BS', + 'transforms': [ + Transformation(name='get_all_child_datasets', args=(), kwargs={'ignore': ['eigenvalues', 'kpts']}), + AttribTransformation(name='add_partial_sums', + attrib_name='atoms_groups', + args=(f'{atom_prefix}{{}}'.format,), + kwargs={'make_set': True}), + Transformation(name='split_array', args=(), kwargs={'suffixes': ['up', 'down']}), + Transformation(name='flatten_array', args=(), kwargs={}) + ], + 'unpack_dict': + True + } + + return recipe + + +def get_fleur_bands_specific_weights(weight_name, group='Local'): + """ + Recipe for bandstructure calculations only retrieving one + additional weight besides the eigenvalues and kpath + + :param weight_name: key or list of keys of the weight(s) to retrieve + :param group: optional str (default Local) name of the group from where to take the weights + + :returns: dict of the recipe to retrieve a simple bandstructure + plus the one specified weight + """ + recipe = bands_recipe_format(group, simple=True) + if isinstance(weight_name, str): weight_name = [weight_name] @@ -524,7 +354,7 @@ def get_fleur_bands_specific_weights(weight_name): #We need to get all orbitals and calculate the atom sum recipe['datasets'][name] = { 'h5path': - '/Local/BS', + f'/{group}/BS', 'transforms': [ Transformation(name='get_all_child_datasets', args=(), kwargs={'contains': name}), Transformation(name='sum_over_dict_entries', args=(), kwargs={'overwrite_dict': True}), @@ -540,7 +370,7 @@ def get_fleur_bands_specific_weights(weight_name): else: recipe['datasets'][name] = { 'h5path': - f'/Local/BS/{name}', + f'/{group}/BS/{name}', 'transforms': [ Transformation(name='split_array', args=(), kwargs={ 'suffixes': ['up', 'down'], @@ -553,3 +383,12 @@ def get_fleur_bands_specific_weights(weight_name): } return recipe + + +#Recipe for bandstructures +FleurBands = bands_recipe_format('Local') +FleurOrbcompBands = bands_recipe_format('Orbcomp') +FleurjDOSBands = bands_recipe_format('jDOS') +FleurMCDBands = bands_recipe_format('MCD') +#Recipe for bandstructures without reading in weights +FleurSimpleBands = bands_recipe_format('Local', simple=True) diff --git a/masci_tools/io/parsers/hdf5/transforms.py b/masci_tools/io/parsers/hdf5/transforms.py index b1442a1b4..fa0083160 100644 --- a/masci_tools/io/parsers/hdf5/transforms.py +++ b/masci_tools/io/parsers/hdf5/transforms.py @@ -537,6 +537,27 @@ def convert_to_str(dataset): return transformed +@hdf5_transformation(attribute_needed=False) +def apply_lambda(dataset, lambda_func): + """Applies a given lambda function to the dataset + This should be used with care. One possible example is + converting to a boolean with lambda x: x==1 + + :param dataset: dataset to transform + :param lambda_func: lambda function to apply to the dataset + + :returns: return value of the lambda function + """ + + transformed = dataset + if isinstance(transformed, dict): + transformed = {key: lambda_func(entry) for key, entry in transformed.items()} + else: + transformed = lambda_func(dataset) + + return transformed + + @hdf5_transformation(attribute_needed=False) def periodic_elements(dataset): """Converts the given dataset (int or list of ints) @@ -560,7 +581,7 @@ def periodic_elements(dataset): @hdf5_transformation(attribute_needed=False) -def sum_over_dict_entries(dataset, overwrite_dict=False): +def sum_over_dict_entries(dataset, overwrite_dict=False, entries=None, dict_entry='sum', entry_format=None): """ Sum the datasets contained in the given dict dataset @@ -574,12 +595,54 @@ def sum_over_dict_entries(dataset, overwrite_dict=False): if not isinstance(dataset, dict): raise ValueError('sum_over_dict_entries is only available for dict datasets') + if entries is None: + entries = dataset.keys() + + if entry_format is not None: + entries = [entry_format(entry) for entry in entries] + + transformed = dataset if overwrite_dict: - dataset = np.sum(dataset.values()) + transformed = np.sum([entry for key, entry in dataset.items() if key in entries], axis=0) else: - dataset['sum'] = np.sum(dataset.values()) + transformed[dict_entry] = np.sum([entry for key, entry in dataset.items() if key in entries], axis=0) + + return transformed + + +@hdf5_transformation(attribute_needed=False) +def add_partial_sums_fixed(dataset, patterns, replace_entries=None): + """ + Add entries to the dataset dict (Only avalaible for dict datasets) with sums + over entries containing a given pattern + + Used for example in the FleurBands recipe to calculate total atom weights + with the patterns `['MT:1', 'MT:2', ...]` + + :param dataset: dataset to transform + :param patterns: list of str to sum entries over + :param replace_entries: list of str under which to enter the entries back + + :returns: dataset with new entries containing the sums over entries matching the given pattern + """ + from collections.abc import Iterable + + if not isinstance(dataset, dict): + raise ValueError('add_partial_sums_fixed only available for dict datasets') - return dataset + if not isinstance(patterns, Iterable) and not isinstance(patterns, str): + raise ValueError('patterns has be an Iterable') + + if replace_entries is None: + replace_entries = patterns + + transformed = dataset.copy() + for pattern, replace_entry in zip(patterns, replace_entries): + entries = [key for key in transformed.keys() if pattern in key] + + transformed[replace_entry] = sum_over_dict_entries(dataset, overwrite_dict=True, entries=entries) + + return transformed #Functions that can use an attribute value (These are passed in from _transform_dataset) @@ -626,7 +689,7 @@ def shift_by_attribute(dataset, attribute_value, negative=False): @hdf5_transformation(attribute_needed=True) -def add_partial_sums(dataset, attribute_value, pattern_format, make_set=False): +def add_partial_sums(dataset, attribute_value, pattern_format, make_set=False, replace_entries=None): """ Add entries to the dataset dict (Only avalaible for dict datasets) with sums over entries containing a given pattern formatted with a attribute_value @@ -638,6 +701,7 @@ def add_partial_sums(dataset, attribute_value, pattern_format, make_set=False): :param attribute_value: value to multiply by (attribute value passed in from `_transform_dataset`) :param pattern_format: callable returning a formatted string This will be called with every entry in the attribute_value list + :param replace_entries: list of str under which to enter the entries back :returns: dataset with new entries containing the sums over entries matching the given pattern """ @@ -653,13 +717,8 @@ def add_partial_sums(dataset, attribute_value, pattern_format, make_set=False): if make_set: attribute_value = set(attribute_value) - transformed = dataset.copy() - for val in attribute_value: - pattern = pattern_format(val) - - transformed[pattern] = np.sum([entry for key, entry in transformed.items() if pattern in key], axis=0) - - return transformed + return add_partial_sums_fixed(dataset, [pattern_format(val) for val in attribute_value], + replace_entries=replace_entries) @hdf5_transformation(attribute_needed=True) diff --git a/masci_tools/io/parsers/kkrparser_functions.py b/masci_tools/io/parsers/kkrparser_functions.py index e25acb452..9490c09f3 100644 --- a/masci_tools/io/parsers/kkrparser_functions.py +++ b/masci_tools/io/parsers/kkrparser_functions.py @@ -15,6 +15,7 @@ These functions do not need aiida and are therefore separated from the actual parser file where parse_kkr_outputfile is called """ +import numpy as np from numpy import ndarray, array, loadtxt, shape from masci_tools.io.common_functions import (search_string, get_version_info, angles_to_vec, get_corestates_from_potential, get_highest_core_state, open_general, @@ -25,7 +26,7 @@ __copyright__ = (u'Copyright (c), 2017, Forschungszentrum Jülich GmbH,' 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __contributors__ = u'Philipp Rüßmann' -__version__ = '1.8' +__version__ = '1.8.1' #################################################################################### @@ -232,20 +233,35 @@ def get_econt_info(outfile_0init): Nepts = int(tmptxt[itmp].split(':')[1].split()[0]) doscalc = search_string('Density-of-States calculation', tmptxt) + semi_circ = search_string('integration on semi-circle contour', tmptxt) + + # dummy values + N1, N2, N3, Npol = None, None, None, None + Nsemi_circ, im_e_min = None, None + + # for DOS contour if doscalc == -1: - # npol - itmp = search_string('poles =', tmptxt) - Npol = int(tmptxt[itmp].split('=')[1].split()[0]) - # npt1, npt2, npt3 - itmp = search_string('contour:', tmptxt) - tmp = tmptxt[itmp].replace(',', '').replace('=', '= ').split(':')[1].split() - N1 = int(tmp[2]) - N2 = int(tmp[5]) - N3 = int(tmp[8]) + # scf contour + if semi_circ == -1: + # npol + itmp = search_string('poles =', tmptxt) + Npol = int(tmptxt[itmp].split('=')[1].split()[0]) + # npt1, npt2, npt3 + itmp = search_string('contour:', tmptxt) + tmp = tmptxt[itmp].replace(',', '').replace('=', '= ').split(':')[1].split() + N1 = int(tmp[2]) + N2 = int(tmp[5]) + N3 = int(tmp[8]) + else: + # semi-circular contour + Nsemi_circ = Nepts + itmp = search_string('smallest imaginary part ', tmptxt) + im_e_min = tmptxt[itmp].split('=')[1].split()[0] else: + # DOS contour Npol, N1, N2, N3 = 0, 0, Nepts, 0 - return emin, tempr, Nepts, Npol, N1, N2, N3 + return emin, tempr, Nepts, Npol, N1, N2, N3, Nsemi_circ, im_e_min def get_core_states(potfile): @@ -453,6 +469,23 @@ def use_newsosol(outfile_0init): return newsosol +def use_BdG(outfile_0init): + """ + extract BdG run info from output.0.txt + """ + f = open_general(outfile_0init) + tmptxt = f.readlines() + f.close() + use_BdG = False + itmp = search_string('=', tmptxt) + if itmp >= 0: + if tmptxt[itmp].split()[1][:1].upper() == 'T': + use_BdG = True + if tmptxt[itmp].split()[1][:1].upper() == 'F': + use_BdG = False + return use_BdG + + def get_spinmom_per_atom(outfile, natom, nonco_out_file=None): """ Extract spin moment information from outfile and nonco_angles_out (if given) @@ -477,7 +510,7 @@ def get_spinmom_per_atom(outfile, natom, nonco_out_file=None): angles = loadtxt(nonco_out_file, usecols=[0, 1]) # make sure only theta and phi are read in if len(shape(angles)) == 1: angles = array([angles]) - vec = angles_to_vec(result[-1], angles[:, 0], angles[:, 1]) + vec = angles_to_vec(result[-1], angles[:, 0] / 180. * np.pi, angles[:, 1] / 180. * np.pi) else: vec, angles = [], [] @@ -577,6 +610,15 @@ def parse_kkr_outputfile(out_dict, if debug: traceback.print_exc() + try: + # extract some BdG infos + out_dict['use_BdG'] = use_BdG(outfile_0init) + except: + msg = 'Error parsing output of KKR: BdG' + msg_list.append(msg) + if debug: + traceback.print_exc() + try: result = find_warnings(outfile) tmp_dict = {} @@ -600,17 +642,24 @@ def parse_kkr_outputfile(out_dict, traceback.print_exc() try: - emin, tempr, Nepts, Npol, N1, N2, N3 = get_econt_info(outfile_0init) + emin, tempr, Nepts, Npol, N1, N2, N3, Nsemi_circ, im_e_min = get_econt_info(outfile_0init) tmp_dict = {} tmp_dict['emin'] = emin tmp_dict['emin_unit'] = 'Rydberg' tmp_dict['number_of_energy_points'] = Nepts - tmp_dict['temperature'] = tempr - tmp_dict['temperature_unit'] = 'Kelvin' - tmp_dict['npol'] = Npol - tmp_dict['n1'] = N1 - tmp_dict['n2'] = N2 - tmp_dict['n3'] = N3 + if Nsemi_circ is None: + # normal scf or DOS contour + tmp_dict['temperature'] = tempr + tmp_dict['temperature_unit'] = 'Kelvin' + tmp_dict['npol'] = Npol + tmp_dict['n1'] = N1 + tmp_dict['n2'] = N2 + tmp_dict['n3'] = N3 + else: + # semi-circle contour + tmp_dict['im_e_min'] = im_e_min + tmp_dict['im_e_min_unit'] = 'Ry' + # now fill energy contour group out_dict['energy_contour_group'] = tmp_dict if Npol == 0: doscalc = True @@ -691,7 +740,7 @@ def parse_kkr_outputfile(out_dict, traceback.print_exc() # this is skipped for qdos run for example - if not skip_readin: + if not skip_readin and not doscalc: try: ncore, emax, lmax, descr_max = get_core_states(potfile_out) tmp_dict = {} @@ -856,11 +905,10 @@ def parse_kkr_outputfile(out_dict, out_dict['single_particle_energies'] = result * get_Ry2eV() out_dict['single_particle_energies_unit'] = 'eV' except: - if not doscalc: - msg = 'Error parsing output of KKR: single particle energies' - msg_list.append(msg) - if debug: - traceback.print_exc() + msg = 'Error parsing output of KKR: single particle energies' + msg_list.append(msg) + if debug: + traceback.print_exc() try: result_WS, result_tot, result_C = get_charges_per_atom(outfile_000) @@ -875,11 +923,10 @@ def parse_kkr_outputfile(out_dict, out_dict['charge_core_states_per_atom_unit'] = 'electron charge' out_dict['charge_valence_states_per_atom_unit'] = 'electron charge' except: - if not doscalc: - msg = 'Error parsing output of KKR: charges' - msg_list.append(msg) - if debug: - traceback.print_exc() + msg = 'Error parsing output of KKR: charges' + msg_list.append(msg) + if debug: + traceback.print_exc() try: try: diff --git a/masci_tools/io/parsers/voroparser_functions.py b/masci_tools/io/parsers/voroparser_functions.py index 4981020ba..f5ada7e7a 100644 --- a/masci_tools/io/parsers/voroparser_functions.py +++ b/masci_tools/io/parsers/voroparser_functions.py @@ -318,7 +318,7 @@ def get_shape_array(outfile, atominfo): elif natyp == -1 and naez > 0: natyp = naez elif natyp == -1 and naez == -1: - raise ValueError('Neither NAEZ nor NATYP found in %s' % outfile) + raise ValueError(f'Neither NAEZ nor NATYP found in {outfile}') # read shape index from atominfo file f = open_general(atominfo) diff --git a/masci_tools/tests/__init__.py b/masci_tools/tests/__init__.py deleted file mode 100644 index e69de29bb..000000000 diff --git a/masci_tools/tests/conftest.py b/masci_tools/tests/conftest.py deleted file mode 100644 index 7dd426e99..000000000 --- a/masci_tools/tests/conftest.py +++ /dev/null @@ -1,73 +0,0 @@ -# -*- coding: utf-8 -*- -""" -Configurations for masci_tools tests -""" -import pytest - - -@pytest.fixture -def load_inpxml(): - """Returns the etree and schema_dict generator""" - - def _load_inpxml(path): - import masci_tools.io.io_fleurxml as fleur_io - with open(path, 'r') as inpxmlfile: - return fleur_io.load_inpxml(inpxmlfile) - - return _load_inpxml - - -@pytest.fixture -def load_outxml(): - """Returns the etree and schema_dict generator""" - - def _load_outxml(path): - import masci_tools.io.io_fleurxml as fleur_io - with open(path, 'r') as outxmlfile: - return fleur_io.load_outxml(outxmlfile) - - return _load_outxml - - -@pytest.fixture -def clean_parser_log(): - """Clean parser logs for consistent testing""" - - def _clean_parser_log(info_dict): - - clean_dict = {} - clean_dict['parser_info'] = info_dict.pop('parser_info', []) - clean_dict['parser_warnings'] = info_dict.pop('parser_warnings', []) - clean_dict['parser_errors'] = info_dict.pop('parser_errors', []) - - return clean_dict - - return _clean_parser_log - - -@pytest.fixture(scope='session', autouse=True) -def disable_parser_tracebacks(): - """Disable logging of tracebacks in parser logs Thanks to - https://stackoverflow.com/questions/54605699/python-logging-disable-stack-trace""" - import logging - - class TracebackInfoFilter(logging.Filter): - """Clear or restore the exception on log records""" - - def filter(self, record): - record._exc_info_hidden, record.exc_info = record.exc_info, None - # clear the exception traceback text cache, if created. - record.exc_text = None - return True - - inp_logger = logging.getLogger('masci_tools.io.parsers.fleur.fleur_inpxml_parser') - out_logger = logging.getLogger('masci_tools.io.parsers.fleur.fleur_outxml_parser') - - traceback_filter = TracebackInfoFilter() - inp_logger.addFilter(traceback_filter) - out_logger.addFilter(traceback_filter) - - yield #Now all tests run - - inp_logger.removeFilter(traceback_filter) - out_logger.removeFilter(traceback_filter) diff --git a/masci_tools/tests/files/plot_methods/matplotlib/multiple_scatterplots/legend.png b/masci_tools/tests/files/plot_methods/matplotlib/multiple_scatterplots/legend.png deleted file mode 100644 index a18f0e921..000000000 Binary files a/masci_tools/tests/files/plot_methods/matplotlib/multiple_scatterplots/legend.png and /dev/null differ diff --git a/masci_tools/tests/run_all.sh b/masci_tools/tests/run_all.sh deleted file mode 100755 index 681a16989..000000000 --- a/masci_tools/tests/run_all.sh +++ /dev/null @@ -1,2 +0,0 @@ -#!/usr/bin/env sh -pytest -v --cov-report=term-missing --cov=.. --mpl diff --git a/masci_tools/tests/run_all_cov.sh b/masci_tools/tests/run_all_cov.sh deleted file mode 100755 index bca31999a..000000000 --- a/masci_tools/tests/run_all_cov.sh +++ /dev/null @@ -1,2 +0,0 @@ -#!/usr/bin/env sh -pytest --cov-report=xml --cov=./.. --mpl diff --git a/masci_tools/tests/run_all_covhtml.sh b/masci_tools/tests/run_all_covhtml.sh deleted file mode 100755 index a1e2c9808..000000000 --- a/masci_tools/tests/run_all_covhtml.sh +++ /dev/null @@ -1,2 +0,0 @@ -#!/usr/bin/env sh -pytest -v --cov-report=html --cov=.. --mpl diff --git a/masci_tools/tests/test_bokeh_plots.py b/masci_tools/tests/test_bokeh_plots.py deleted file mode 100644 index dd30f277d..000000000 --- a/masci_tools/tests/test_bokeh_plots.py +++ /dev/null @@ -1,55 +0,0 @@ -# -*- coding: utf-8 -*- -""" -Tests of the bokeh visualization. Since the concrete visualization is difficult -to test we check the content of the underlying json for correctness -""" -from bokeh.io import curdoc -import numpy as np -import pandas as pd - - -def prepare_for_regression(data): - """ - Make the dict form the produced json data - suitable for data_regression - - - remove any reference to ids - - sort lists after types and given attributes for reproducible order - - :param data: dict with the json data produced for the bokeh figure - """ - - for key, val in list(data.items()): - if key in ('id', 'root_ids'): - del data[key] - elif isinstance(val, dict): - data[key] = prepare_for_regression(val) - elif isinstance(val, list): - for index, entry in enumerate(val): - if isinstance(entry, dict): - val[index] = prepare_for_regression(entry) - if all(isinstance(x, dict) for x in val): - data[key] = sorted(val, key=lambda x: (x['type'], *x.get('attributes', {}).items())) - else: - data[key] = val - - return data - - -class TestBokehScatter: #pylint: disable=missing-class-docstring - - def test_default(self, data_regression): - """ - Test with default values - """ - from masci_tools.vis.bokeh_plots import bokeh_scatter - x = np.linspace(-10, 10, 100) - y = x**2 - - source = pd.DataFrame(data={'x': x, 'y': y}) - - p = bokeh_scatter(source, show=False) - - curdoc().clear() - curdoc().add_root(p) - data_regression.check(prepare_for_regression(curdoc().to_json())) diff --git a/masci_tools/tools/cf_calculation.py b/masci_tools/tools/cf_calculation.py index 4bd66d995..dacca0580 100644 --- a/masci_tools/tools/cf_calculation.py +++ b/masci_tools/tools/cf_calculation.py @@ -268,7 +268,7 @@ def __readcdnHDF(self, hdffile, atomType=None): self.bravaisMat['cdn'] = np.array(info.get('bravaisMatrix')) if numCDN == 0: - raise IOError('No charge densities found in {}'.format(hdffile)) + raise IOError(f'No charge densities found in {hdffile}') cdn_groups = {key for key in hdffile if 'cdn-' in key} diff --git a/masci_tools/tools/greensfunction.py b/masci_tools/tools/greensfunction.py new file mode 100644 index 000000000..f91afdc7d --- /dev/null +++ b/masci_tools/tools/greensfunction.py @@ -0,0 +1,577 @@ +# -*- coding: utf-8 -*- +############################################################################### +# Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # +# All rights reserved. # +# This file is part of the Masci-tools package. # +# (Material science tools) # +# # +# The code is hosted on GitHub at https://github.com/judftteam/masci-tools. # +# For further information on the license, see the LICENSE.txt file. # +# For further information please visit http://judft.de/. # +# # +############################################################################### +""" +This module contains utility and functions to work with Green's functions calculated +and written to ``greensf.hdf`` files by fleur +""" +from collections import namedtuple +from itertools import groupby +import numpy as np +import h5py + +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.reader import Transformation, AttribTransformation +from masci_tools.util.constants import HTR_TO_EV + +GreensfElement = namedtuple('GreensfElement', + ['l', 'lp', 'atomType', 'atomTypep', 'sphavg', 'onsite', 'contour', 'nLO', 'atomDiff']) + + +def _get_sphavg_recipe(group_name, index, contour): + """ + Get the HDF5Reader recipe for reading in a spherically averaged Green's function element + + :param group_name: str of the group containing the Green's function elements + :param index: integer index of the element to read in (indexing starts at 1) + :param contour: integer index of the energy contour to read in (indexing starts at 1) + + :returns: dict with the recipe reading all the necessary information from the ``greensf.hdf`` file + """ + return { + 'datasets': { + 'sphavg': { + 'h5path': + f'/{group_name}/element-{index}/sphavg', + 'transforms': [ + Transformation(name='convert_to_complex_array', args=(), kwargs={}), + Transformation(name='multiply_scalar', args=(1.0 / HTR_TO_EV,), kwargs={}) + ] + }, + 'energy_points': { + 'h5path': + f'/EnergyContours/contour-{contour}/ContourPoints', + 'transforms': [ + Transformation(name='convert_to_complex_array', args=(), kwargs={}), + AttribTransformation(name='shift_by_attribute', + attrib_name='fermi_energy', + args=(), + kwargs={ + 'negative': True, + }), + Transformation(name='multiply_scalar', args=(HTR_TO_EV,), kwargs={}) + ] + }, + 'energy_weights': { + 'h5path': + f'/EnergyContours/contour-{contour}/IntegrationWeights', + 'transforms': [ + Transformation(name='convert_to_complex_array', args=(), kwargs={}), + Transformation(name='multiply_scalar', args=(HTR_TO_EV,), kwargs={}) + ] + } + }, + 'attributes': { + 'fermi_energy': { + 'h5path': + '/general', + 'description': + 'fermi_energy of the system', + 'transforms': [ + Transformation(name='get_attribute', args=('FermiEnergy',), kwargs={}), + Transformation(name='get_first_element', args=(), kwargs={}) + ] + }, + 'spins': { + 'h5path': + '/general', + 'description': + 'number of spins', + 'transforms': [ + Transformation(name='get_attribute', args=('spins',), kwargs={}), + Transformation(name='get_first_element', args=(), kwargs={}) + ] + }, + 'mperp': { + 'h5path': + '/general', + 'description': + 'Switch whether spin offdiagonal elements are included', + 'transforms': [ + Transformation(name='get_attribute', args=('mperp',), kwargs={}), + Transformation(name='get_first_element', args=(), kwargs={}), + Transformation(name='apply_lambda', args=(lambda x: x == 1,), kwargs={}) + ] + }, + 'lmax': { + 'h5path': + f'/{group_name}', + 'description': + 'Maximum l considered (Determines size of the matrix)', + 'transforms': [ + Transformation(name='get_attribute', args=('maxl',), kwargs={}), + Transformation(name='get_first_element', args=(), kwargs={}) + ] + }, + } + } + + +def _get_radial_recipe(group_name, index, contour): + """ + Get the HDF5Reader recipe for reading in a radial Green's function element + + :param group_name: str of the group containing the Green's function elements + :param index: integer index of the element to read in (indexing starts at 1) + :param contour: integer index of the energy contour to read in (indexing starts at 1) + + :returns: dict with the recipe reading all the necessary information from the ``greensf.hdf`` file + """ + recipe = _get_sphavg_recipe(group_name, index, contour) + + recipe['datasets'].pop('sphavg') + + recipe['datasets']['coefficients'] = { + 'h5path': + f'/{group_name}/element-{index}', + 'transforms': [ + Transformation(name='get_all_child_datasets', + args=(), + kwargs={'ignore': ['scalarProducts', 'LOContribution']}), + Transformation(name='convert_to_complex_array', args=(), kwargs={}), + Transformation(name='multiply_scalar', args=(1.0 / HTR_TO_EV,), kwargs={}) + ], + 'unpack_dict': + True + } + + recipe['attributes']['scalarProducts'] = { + 'h5path': f'/{group_name}/element-{index}/scalarProducts', + 'transforms': [Transformation(name='get_all_child_datasets', args=(), kwargs={})] + } + + recipe['attributes']['radialFunctions'] = { + 'h5path': '/RadialFunctions', + 'transforms': [Transformation(name='get_all_child_datasets', args=(), kwargs={})] + } + + return recipe + + +def _get_greensf_group_name(hdffile): + """ + Return the name of the group containing the Green's function elements + + :param hdffile: h5py.File of the greensf.hdf file + + :returns: str of the group name containing the Green's Function elements + """ + if '/GreensFunctionElements' in hdffile: + return 'GreensFunctionElements' + elif '/Hubbard1Elements' in hdffile: + return 'Hubbard1Elements' + + +def _read_element_header(hdffile, index): + """ + Read the attributes of the given green's function elements + + :param hdffile: h5py.File of the greensf.hdf file + :param index: integer index of the element to read in (indexing starts at 1) + + :returns: :py:class:`GreensfElement` corresponding to the read in attributes + """ + group_name = _get_greensf_group_name(hdffile) + + element = hdffile.get(f'/{group_name}/element-{index}') + + l = element.attrs['l'][0] + lp = element.attrs['lp'][0] + atomType = element.attrs['atomType'][0] + atomTypep = element.attrs['atomTypep'][0] + sphavg = element.attrs['l_sphavg'][0] == 1 + onsite = element.attrs['l_onsite'][0] == 1 + contour = element.attrs['iContour'][0] + atomDiff = np.array(element.attrs['atomDiff']) + nLO = element.attrs['numLOs'][0] + + return GreensfElement(l, lp, atomType, atomTypep, sphavg, onsite, contour, nLO, atomDiff) + + +def _read_gf_element(file, index): + """ + Read the information needed for a given Green's function element form a ``greensf.hdf`` + file + + :param file: filepath or handle to be read + :param index: integer index of the element to read in (indexing starts at 1) + + :returns: tuple of the information containing the :py:class:`GreensfElement` for the element + and the datasets and attributes dict produced by the corresponding + :py:class:`~masci_tools.io.parsers.hdf5.HDF5Reader` + """ + with HDF5Reader(file) as h5reader: + gf_element = _read_element_header(h5reader._h5_file, index) + group_name = _get_greensf_group_name(h5reader._h5_file) + + if gf_element.sphavg: + recipe = _get_sphavg_recipe(group_name, index, gf_element.contour) + else: + recipe = _get_radial_recipe(group_name, index, gf_element.contour, nlo=gf_element.nLO) + + data, attributes = h5reader.read(recipe=recipe) + + return gf_element, data, attributes + + +class GreensFunction: + """ + Class for working with Green's functions calculated by the fleur code + + :param element: :py:class:`GreensfElement` namedtuple containing the information about the element + :param data: datasets dict produced by one of the hdf recipes for reading Green's functions + :param attributes: attributes dict produced by one of the hdf recipes for reading Green's functions + """ + + def __init__(self, element, data, attributes): + self.element = element + + self.points = data.pop('energy_points') + self.weights = data.pop('energy_weights') + + self.data = data + + if not self.sphavg: + self.scalar_products = attributes['scalarProducts'] + self.radial_functions = attributes['radialFunctions'] + raise NotImplementedError("Radial Green's functions not yet implemented") + + self.spins = attributes['spins'] + self.mperp = attributes['mperp'] + self.lmax = attributes['lmax'] + + @classmethod + def fromFile(cls, file, index): + """ + Classmethod for creating a :py:class:`GreensFunction` instance directly from a hdf file + + :param file: path or opened file handle to a greensf.hdf file + :param index: int index of the element to read in + """ + element, data, attributes = _read_gf_element(file, index) + return cls(element, data, attributes) + + def __getattr__(self, attr): + """ + This __getattr__ method redirects lookups of field names of the stored :py:class:`GreensfElement` + to return the value from the namedtuple + + :param attr: attribute to look up + + :returns: value of the attribute if it is a field name of :py:class:`GreensfElement` + """ + if attr in GreensfElement._fields: + return self.element._asdict()[attr] + raise AttributeError(f'{self.__class__.__name__!r} object has no attribute {attr!r}') + + @staticmethod + def to_m_index(m): + """ + Convert between magnetic quantum numbers between -l and l + to 0 and 2l+1 for easier indexing + + :param m: int magnetic quantum number to convert + + :returns: converted magnetic quantum number + """ + if abs(m) > 3: + raise ValueError('Invalid magnetic quantum number (>3)') + return m + 3 + + @staticmethod + def to_spin_indices(spin): + """ + Convert between spin index (0 to 3) to the corresponding + two spin indices (0 or 1) + + :param spin: int spin index to convert + + :returns: tuple of spin indices + """ + if spin < 0 or spin > 3: + raise ValueError('Invalid spin index') + if spin < 2: + spin1 = spin + spin2 = spin + elif spin == 2: + spin1 = 1 + spin2 = 0 + else: + spin1 = 0 + spin2 = 1 + return spin1, spin2 + + @property + def nspins(self): + """ + Return the number of spins of the current element. + If mperp is True for the element it is 4 otherwise it + is determined by the spins attribute + """ + if self.mperp: + return 4 + else: + return self.spins + + def get_scalar_product_by_key(self, key, spin): + spin1, spin2 = self.to_spin_indices(spin) + return self.scalar_products[f'{key}n'][spin1, spin2] + + def __str__(self): + """ + String representation of the :py:class:`GreensFunction`. Chosen to be the + str representation of the stored :py:class:`GreensfElement` instance. + """ + return str(self.element) + + def energy_dependence(self, *, m=None, mp=None, spin, imag=True, both_contours=False): + """ + Select data with energy dependence + + :param m: optional integer magnetic quantum number between -l and l + :param mp: optional integer magnetic quantum number between -lp and lp + :param spin: optional integer spin between 1 and nspins + :param both_contours: bool id True the data is not added for both energy contours + :param imag: bool if True and both_contours is False the imaginary part 1/2i(G(z)-G(z^*)) is returned + otherwise the real part 1/2(G(z)+G(z^*)) + + :returns: numpy array with the selected data + """ + if spin is not None: + spin -= 1 + spin_index = min(spin, 2 if self.mperp else self.nspins - 1) + else: + spin_index = slice(0, min(3, self.nspins)) + + if m is not None: + m_index = self.to_m_index(m) + else: + m_index = slice(self.lmax - self.l, self.lmax + self.l + 1, 1) + + if mp is not None: + mp_index = self.to_m_index(mp) + else: + mp_index = slice(self.lmax - self.l, self.lmax + self.lp + 1, 1) + + gf = self.data['sphavg'][:, spin_index, mp_index, m_index, :].T + + if both_contours: + return gf + else: + if imag: + data = -1 / (2 * np.pi * 1j) * (gf[..., 0] - gf[..., 1]) + else: + data = -1 / (2 * np.pi) * (gf[..., 0] + gf[..., 1]) + + return data.real + + def trace_energy_dependence(self, spin, imag=True): + """ + Select trace of data with energy dependence + + :param spin: integer spin between 1 and nspins + :param imag: bool if True the imaginary part 1/2i(G(z)-G(z^*)) is returned + otherwise the real part 1/2(G(z)+G(z^*)) + + :returns: numpy array with the selected and traced over data + """ + if self.l != self.lp: + raise ValueError('Trace only supported for l==lp') + + data = np.zeros(self.points.shape) + for m in range(-self.l, self.l + 1): + data += self.energy_dependence(m=m, mp=m, spin=spin, imag=imag) + + return data + + +class colors: + """ + Color strings for coloring terminal output + + You may need to change color settings in iPython + """ + red = '\033[31m' + endc = '\033[m' + green = '\033[32m' + + +def printElements(elements, index=None, mark=None): + """ + Print the given list of :py:class:`GreensfElement` in a nice table + + :param elements: list of :py:class:`GreensfElement` to be printed + :param index: optional list of indices to show instead of the default index in the list + :param mark: optional list of int with elements to emphasize with an arrow and color + """ + print('Index | l | lp | atom | atomp | sphavg | onsite | iContour | atomDiff |') + print('-----------------------------------------------------------------------------------------') + if index is None: + elem_iter = enumerate(elements) + else: + elem_iter = zip(index, elements) + + for elem_index, element in elem_iter: + if mark is not None and elem_index + 1 in mark: + markStr = '<---' + color = colors.green + else: + markStr = '' + color = '' + + atomdiff_str = np.array2string(element.atomDiff, + precision=2, + separator=',', + suppress_small=False, + sign=' ', + floatmode='fixed') + print( + color + + f'{elem_index+1:<7d}|{element.l:7d}|{element.lp:7d}|{element.atomType:7d}|{element.atomTypep:7d}|{str(element.sphavg):>8s}|{str(element.onsite):>8s}|{element.contour:10d}|{atomdiff_str}|{markStr}' + + colors.endc) + + +def listElements(hdffile, show=False): + """ + Find the green's function elements contained in the given ``greens.hdf`` file + + :param hdffile: filepath or file handle to a greensf.hdf file + :param show: bool if True the found elements are printed in a table + + :returns: list of :py:class:`GreensfElement` + """ + with h5py.File(hdffile, 'r') as h5_file: + + group_name = _get_greensf_group_name(h5_file) + + num_elements = h5_file.get(group_name).attrs['NumElements'][0] + + elements = [] + for index in range(1, num_elements + 1): + elements.append(_read_element_header(h5_file, index)) + + if show: + print(f'These Elements are found in {hdffile}:') + printElements(elements) + + return elements + + +def selectOnsite(hdffile, l, atomType, lp=None, show=True): + """ + Find the specified onsite element in the ``greensf.hdf`` file + + :param hdffile: filepath or file handle to a greensf.hdf file + :param l: integer of the orbital quantum number + :param atomType: integer of the atom type + :param lp: optional integer of the second orbital quantum number (default equal to l) + :param show: bool if True the found elements are printed in a table and the selected ones are marked + + :returns: list of indexes in the ``greensf.hdf`` file corresponding to the selected criteria + """ + if lp is None: + lp = l + + elements = listElements(hdffile) + + foundIndices = [] + for index, elem in enumerate(elements): + if elem.l != l: + continue + if elem.lp != lp: + continue + if elem.atomType != atomType: + continue + if elem.atomTypep != atomType: + continue + if np.linalg.norm(elem.atomDiff) > 1e-12: + continue + foundIndices.append(index + 1) + + if show: + printElements(elements, mark=foundIndices) + return foundIndices + + +def intersite_shells(hdffile, refAtom, return_greensf=True, show=False): + """ + Construct the green's function pairs to calculate the Jij exchange constants + for a given reference atom from a given ``greensf.hdf`` file + + :param hdffile: filepath or file handle to a greensf.hdf file + :param refAtom: integer of the atom to calculate the Jij's for (correspinds to the i) + :param return_greensf: bool, if True instead of the indices aiterator yielding the + green's functions directly for calculations + :param show: if True the elements belonging to a shell are printed in a shell + + :returns: either list of tuples with distance and all indices of pairs in the shell + or flat iterator with distance and the two corresponding :py:class:`GreensFunction` + instances + """ + elements = listElements(hdffile) + + distances = [np.linalg.norm(elem.atomDiff) for elem in elements] + + #sort the elements according to shells + index_sorted = sorted(range(len(elements)), key=lambda k: distances[k]) + elements_sorted = [elements[index] for index in index_sorted] + jijPairs = [] + for dist, shell in groupby(zip(index_sorted, elements_sorted), key=lambda k: distances[k[0]]): + if dist > 1e-12: + if show: + print(f'\nFound shell at distance: {dist}') + print('The following elements are present:') + shell_list = list(shell) + jijPairsShell = [] + + #Try to find gij gji pairs for Jij calculations + for indexij, elemij in shell_list: + for indexji, elemji in shell_list: + if elemij.contour != elemji.contour: + continue + if elemij.atomType != refAtom: + continue + if elemij.atomType != elemji.atomTypep: + continue + if elemij.atomTypep != elemji.atomType: + continue + if elemij.l != elemji.l: + continue + if elemij.lp != elemji.lp: + continue + if np.linalg.norm(elemij.atomDiff + elemji.atomDiff) > 1e-12: + continue + #here we have found a pair + #Plus 1 because the indexing starts at 1 in the hdf file + if (indexji + 1, indexij + 1) not in jijPairsShell or \ + elemij.atomType == elemij.atomTypep: + jijPairsShell.append((indexij + 1, indexji + 1)) + if len(jijPairsShell) > 0: + jijPairs.append((dist, jijPairsShell)) + + if show: + #print the elements in the shell + elem = [x[1] for x in shell_list] + index = [x[0] for x in shell_list] + printElements(elem, index=index) + + def shell_iterator(shells): + for distance, pairs in shells: + for g1, g2 in pairs: + yield (distance, + GreensFunction.fromFile(hdffile, g1),\ + GreensFunction.fromFile(hdffile, g2)) + + if return_greensf: + return shell_iterator(jijPairs) + else: + return jijPairs diff --git a/masci_tools/util/case_insensitive_dict.py b/masci_tools/util/case_insensitive_dict.py index 31dc01338..f95cf01c3 100644 --- a/masci_tools/util/case_insensitive_dict.py +++ b/masci_tools/util/case_insensitive_dict.py @@ -17,6 +17,8 @@ from masci_tools.util.lockable_containers import LockableDict import pprint +from typing import Mapping, Any, Union, Iterable, Iterator + class CaseInsensitiveDict(LockableDict): """ @@ -38,31 +40,34 @@ class CaseInsensitiveDict(LockableDict): """ - def __init__(self, *args, upper=False, **kwargs): + def __init__(self, *args: Mapping[Any, Any], upper: bool = False, **kwargs: Union[bool, object]): self._upper = upper - super().__init__(*args, **kwargs) - - def _norm_key(self, key): - if self._upper: - return key.upper() + super().__init__(*args, **kwargs) #type: ignore + + def _norm_key(self, key: object) -> object: + if isinstance(key, str): + if self._upper: + return key.upper() + else: + return key.lower() else: - return key.lower() + return key #Here we modify the methods needed to make the lookups case insensitive #Since we use UserDict these methods should be enough to modify all behaviour - def __delitem__(self, key): + def __delitem__(self, key: object) -> None: super().__delitem__(self._norm_key(key)) - def __setitem__(self, key, value): + def __setitem__(self, key: object, value: object) -> None: super().__setitem__(self._norm_key(key), value) - def __getitem__(self, key): + def __getitem__(self, key: object) -> None: return super().__getitem__(self._norm_key(key)) - def __contains__(self, key): + def __contains__(self, key: object) -> bool: return super().__contains__(self._norm_key(key)) - def __repr__(self): + def __repr__(self) -> str: return f'{self.__class__.__name__}({super().__repr__()})' @@ -80,22 +85,23 @@ class CaseInsensitiveFrozenSet(frozenset): """ - def __new__(cls, iterable=None): + def __new__(cls, iterable: Iterable[Any] = None, upper: bool = False) -> 'CaseInsensitiveFrozenSet': if iterable is not None: - return super().__new__(cls, [key.lower() for key in iterable]) + return super().__new__(cls, [key.lower() for key in iterable]) #type: ignore else: - return super().__new__(cls, []) + return super().__new__(cls, []) #type: ignore - def __init__(self, iterable=None): + def __init__(self, iterable: Iterable[Any] = None, upper: bool = False) -> None: + self._upper = upper if iterable is not None: self.original_case = self._get_new_original_case(iterable) else: - self.original_case = {} - self._frozenset_iter = None #Used for customizing the iteration behaviour + self.original_case = CaseInsensitiveDict(upper=self._upper) + self._frozenset_iter: Iterator[Any] = None #Used for customizing the iteration behaviour super().__init__() - def _get_new_original_case(self, *iterables): - new_dict = CaseInsensitiveDict() + def _get_new_original_case(self, *iterables: Iterable[Any]) -> 'CaseInsensitiveDict': + new_dict = CaseInsensitiveDict(upper=self._upper) for iterable in iterables: for key in iterable: if key not in new_dict: @@ -106,10 +112,19 @@ def _get_new_original_case(self, *iterables): new_dict.freeze() return new_dict - def __contains__(self, key): - return super().__contains__(key.lower()) + def _norm_key(self, key: object) -> object: + if isinstance(key, str): + if self._upper: + return key.upper() + else: + return key.lower() + else: + return key + + def __contains__(self, key: object) -> bool: + return super().__contains__(self._norm_key(key)) - def __repr__(self): + def __repr__(self) -> str: """Returns the repr with the orinal case of the entered keys (first encounter)""" if self.original_case: return f'{self.__class__.__name__}({set(self.original_case.values())})' @@ -134,45 +149,45 @@ def __eq__(self, other): def __ne__(self, other): return super().__ne__({key.lower() for key in other}) - def __iter__(self): + def __iter__(self) -> Iterator[Any]: self._frozenset_iter = super().__iter__() return self - def __next__(self): + def __next__(self) -> object: try: return self.original_case[next(self._frozenset_iter)] except StopIteration: self._frozenset_iter = None raise - def difference(self, *others): - new_frozenset = super().difference(*[{key.lower() for key in other} for other in others]) + def difference(self, *others: Iterable[Any]) -> 'CaseInsensitiveFrozenSet': + new_frozenset = super().difference(*[{self._norm_key(key) for key in other} for other in others]) new_case_dict = self._get_new_original_case(self.original_case.values(), *others) - return self.__class__({new_case_dict[key] for key in new_frozenset}) + return self.__class__({new_case_dict[key] for key in new_frozenset}, upper=self._upper) - def symmetric_difference(self, other): - new_frozenset = super().symmetric_difference({key.lower() for key in other}) + def symmetric_difference(self, other: Iterable[Any]) -> 'CaseInsensitiveFrozenSet': + new_frozenset = super().symmetric_difference({self._norm_key(key) for key in other}) new_case_dict = self._get_new_original_case(self.original_case.values(), other) - return self.__class__({new_case_dict[key] for key in new_frozenset}) + return self.__class__({new_case_dict[key] for key in new_frozenset}, upper=self._upper) - def union(self, *others): - new_frozenset = super().union(*[{key.lower() for key in other} for other in others]) + def union(self, *others: Iterable[Any]) -> 'CaseInsensitiveFrozenSet': + new_frozenset = super().union(*[{self._norm_key(key) for key in other} for other in others]) new_case_dict = self._get_new_original_case(self.original_case.values(), *others) - return self.__class__({new_case_dict[key] for key in new_frozenset}) + return self.__class__({new_case_dict[key] for key in new_frozenset}, upper=self._upper) - def intersection(self, *others): - new_frozenset = super().intersection(*[{key.lower() for key in other} for other in others]) + def intersection(self, *others: Iterable[Any]) -> 'CaseInsensitiveFrozenSet': + new_frozenset = super().intersection(*[{self._norm_key(key) for key in other} for other in others]) new_case_dict = self._get_new_original_case(self.original_case.values(), *others) - return self.__class__({new_case_dict[key] for key in new_frozenset}) + return self.__class__({new_case_dict[key] for key in new_frozenset}, upper=self._upper) - def isdisjoint(self, other): - return super().isdisjoint({key.lower() for key in other}) + def isdisjoint(self, other: Iterable[Any]) -> bool: + return super().isdisjoint({self._norm_key(key) for key in other}) - def issubset(self, other): - return super().issubset({key.lower() for key in other}) + def issubset(self, other: Iterable[Any]) -> bool: + return super().issubset({self._norm_key(key) for key in other}) - def issuperset(self, other): - return super().issuperset({key.lower() for key in other}) + def issuperset(self, other: Iterable[Any]) -> bool: + return super().issuperset({self._norm_key(key) for key in other}) #Define custom pretty printers for these classes @@ -189,7 +204,7 @@ def _pprint_case_insensitive_dict(self, object, stream, indent, allowance, conte stream.write(')') -pprint.PrettyPrinter._dispatch[CaseInsensitiveDict.__repr__] = _pprint_case_insensitive_dict +pprint.PrettyPrinter._dispatch[CaseInsensitiveDict.__repr__] = _pprint_case_insensitive_dict #type: ignore def _pprint_case_insensitive_frozenset(self, object, stream, indent, allowance, context, level): #pylint: disable=redefined-builtin @@ -204,4 +219,4 @@ def _pprint_case_insensitive_frozenset(self, object, stream, indent, allowance, stream.write(')') -pprint.PrettyPrinter._dispatch[CaseInsensitiveFrozenSet.__repr__] = _pprint_case_insensitive_frozenset +pprint.PrettyPrinter._dispatch[CaseInsensitiveFrozenSet.__repr__] = _pprint_case_insensitive_frozenset #type: ignore diff --git a/masci_tools/util/chemical_elements.py b/masci_tools/util/chemical_elements.py index 0c1ac48d5..b709333aa 100644 --- a/masci_tools/util/chemical_elements.py +++ b/masci_tools/util/chemical_elements.py @@ -17,7 +17,14 @@ class ChemicalElements: - def __init__(self, elements=None, empty=False, groups=None, distinct=False, special_elements: dict = None, + """A container for safe chemical element enumeration.""" + + def __init__(self, + elements=None, + empty=False, + groups=None, + distinct=False, + special_elements: dict = None, filepath=None): """A container for safe chemical element enumeration. @@ -69,6 +76,7 @@ def __init__(self, elements=None, empty=False, groups=None, distinct=False, spec # periodic table, all elements; special element definitions not in actual periodic table # devnote: mendeleev.elements.get_all_elements() is very expensive (0.2s). hardcoded pte is faster. # self._pte = {el.symbol: el.atomic_number for el in mendeleev.elements.get_all_elements()} + #yapf: disable self._pte = {'H': 1, 'He': 2, 'Li': 3, 'Be': 4, 'B': 5, 'C': 6, 'N': 7, 'O': 8, 'F': 9, 'Ne': 10, 'Na': 11, 'Mg': 12, 'Al': 13, 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, 'K': 19, 'Ca': 20, 'Sc': 21, 'Ti': 22, 'V': 23, 'Cr': 24, 'Mn': 25, 'Fe': 26, 'Co': 27, 'Ni': 28, 'Cu': 29, 'Zn': 30, 'Ga': 31, @@ -81,6 +89,7 @@ def __init__(self, elements=None, empty=False, groups=None, distinct=False, spec 'U': 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, 'Cf': 98, 'Es': 99, 'Fm': 100, 'Md': 101, 'No': 102, 'Lr': 103, 'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, 'Mt': 109, 'Ds': 110, 'Rg': 111, 'Cn': 112, 'Nh': 113, 'Fl': 114, 'Mc': 115, 'Lv': 116, 'Ts': 117, 'Og': 118} + #yapf: enable self._pte_inv = {v: k for k, v in self._pte.items()} self._special_elements = {} @@ -102,9 +111,9 @@ def __init__(self, elements=None, empty=False, groups=None, distinct=False, spec if groups: if not isinstance(groups, list) \ or not all([isinstance(group_name, str) for group_name in groups]): - raise ValueError("If groups not None, must be a list of strings.") + raise ValueError('If groups not None, must be a list of strings.') if len(groups) < 2: - raise ValueError("If groups not None, must be more than one group. " + raise ValueError('If groups not None, must be more than one group. ' "Else init with 'empty' or 'elements' instead.") self.__elmts = {group_name: {} for group_name in groups} @@ -115,11 +124,11 @@ def __init__(self, elements=None, empty=False, groups=None, distinct=False, spec list_types = (list, tuple, set) if not elements: # fill with whole periodic table - self.__elmts = {"": copy.deepcopy(self._pte)} + self.__elmts = {'': copy.deepcopy(self._pte)} elif isinstance(elements, list_types): # not nested - self.__elmts = {"": self._chemical_element_list_to_dict(elements)} + self.__elmts = {'': self._chemical_element_list_to_dict(elements)} elif isinstance(elements, dict): if not all([isinstance(v, list_types) for k, v in elements.items()]): # flact dict @@ -127,33 +136,34 @@ def __init__(self, elements=None, empty=False, groups=None, distinct=False, spec # lazy type checking for sym:num key_type_is_int = isinstance(list(elements.keys())[0], int) elmts = {v: k for k, v in elements.items()} if key_type_is_int else elements - assert (all([isinstance(k, str) for k in elmts.keys()])) - assert (all([isinstance(v, int) for v in elmts.values()])) - self.__elmts = {"": self._sort(elements)} + assert all([isinstance(k, str) for k in elmts.keys()]) + assert all([isinstance(v, int) for v in elmts.values()]) + self.__elmts = {'': self._sort(elements)} else: # nested dict new__elmts = {k: self._chemical_element_list_to_dict(v) for k, v in elements.items()} if not self.__validate_distinctness(new__elmts): - print("Warning: Chose distinctness, but supplied non-distinct groups. Not stored.") - self.__elmts = {"": {}} + print('Warning: Chose distinctness, but supplied non-distinct groups. Not stored.') + self.__elmts = {'': {}} else: # try converting unknown types of 'elements' into a list try: - self.__elmts = {"": self._chemical_element_list_to_dict(list(elements))} + self.__elmts = {'': self._chemical_element_list_to_dict(list(elements))} except TypeError as err: - raise err(f"Argument is a {type(elements)}, but must be a list, dict, tuple or set.") + raise TypeError( + f'Argument is a {type(elements)}, but must be a list, dict, tuple or set.') from err # init data: an object store associated with each elmt group group_names = self.groups() if not group_names: - self.__data = {"": None} + self.__data = {'': None} else: self.__data = {group_name: None for group_name in group_names} def is_flat(self): """True if 'elmts' is dict of chemical elements, False if a dict of groups of such. """ - return (not list(self.__elmts.keys())) or (list(self.__elmts.keys()) == [""]) or (len(self.__elmts.keys()) == 1) + return (not list(self.__elmts.keys())) or (list(self.__elmts.keys()) == ['']) or (len(self.__elmts.keys()) == 1) @property def elmts(self): @@ -201,7 +211,7 @@ def set_data(self, group_name: str, an_object): key = list(self.__elmts.keys())[0] else: if group_name not in self.groups(): - raise KeyError("Supplied group name does not exist.") + raise KeyError('Supplied group name does not exist.') key = group_name dump = self.__data.pop(key, None) self.__data[key] = an_object @@ -274,7 +284,7 @@ def __getitem__(self, group_name_or_symbol): if self.is_flat(): return self.invert()[group_name_or_symbol] else: - raise KeyError("Querying [atomic_number] not possible for nested elmts.") + raise KeyError('Querying [atomic_number] not possible for nested elmts.') else: raise KeyError(f"Unsupported key/value type '{type(group_name_or_symbol)}'.") @@ -284,8 +294,7 @@ def __validate_distinctness(self, new__elmts): elmt_count = 0 for group_name, group in new__elmts.items(): elmt_count += len(group.keys()) - distinct_count = len(set().union(*[set(group.keys()) - for group_name, group in new__elmts.items()])) + distinct_count = len(set().union(*[set(group.keys()) for group_name, group in new__elmts.items()])) if elmt_count == distinct_count: self.__elmts = copy.deepcopy(new__elmts) return True @@ -297,7 +306,7 @@ def __validate_distinctness(self, new__elmts): def __setitem__(self, group_name, elements): """Overload '[]' operator, setter. Sets group of list of chemical elements. - + Note: this overrides the current elmts in that group, or all if elmts is flat. For adding elements, use add_elements(). @@ -370,16 +379,16 @@ def clear(self, selected_groups: list = None, delete_empty_groups: bool = True): :param delete_empty_groups: remove group_name key from elmts if group empty """ if self.is_flat(): - self.__elmts = {"": {}} - self.__data = {"": {}} + self.__elmts = {'': {}} + self.__data = {'': {}} else: if delete_empty_groups: for group_name in selected_groups: self.__elmts.pop(group_name, None) self.__data.pop(group_name, None) if not self.__elmts.keys(): - self.__elmts = {"": {}} - self.__data = {"": {}} + self.__elmts = {'': {}} + self.__data = {'': {}} else: for group_name in selected_groups: if group_name in self.__elmts: @@ -388,9 +397,9 @@ def clear(self, selected_groups: list = None, delete_empty_groups: bool = True): def flatten(self, selected_groups: list = None, in_place: bool = False, as_dict=True): """Return flattened dict of group selection, or replace elmts with it in-place. - + Note: if in_place, all objects stored in 'data' will be lost. - + :param selected_groups: If nested and not specified, include all groups. :type selected_groups: list of strings :param in_place: True: replace elmts with flattened dict. @@ -411,8 +420,8 @@ def flatten(self, selected_groups: list = None, in_place: bool = False, as_dict= for sym, num in group.items(): flattened[sym] = num if in_place: - self.__elmts = {"": flattened} - self.__data = {"": None} + self.__elmts = {'': flattened} + self.__data = {'': None} else: if as_dict: return flattened @@ -505,8 +514,11 @@ def select_groups(self, selected_groups: list = None, include_special_elements: else: return self else: - a_dict = {data_group: elmts for data_group, elmts in elements.items() - for selection_group in selected_groups if data_group == selection_group} + a_dict = { + data_group: elmts for data_group, elmts in elements.items() + for selection_group in selected_groups + if data_group == selection_group + } if as_dict: return a_dict else: @@ -532,7 +544,7 @@ def group_difference(self, group_name1: str, group_name2: str) -> dict: If not, the symmetrical difference is returned. """ if self.is_flat(): - raise KeyError("Elmts is flat, no groups to compare.") + raise KeyError('Elmts is flat, no groups to compare.') if not ((group_name1 in self.groups()) and (group_name2 in self.groups())): raise KeyError(f"Elmts has no groups '{group_name1}', '{group_name2}'.") distinct = self.distinct @@ -554,7 +566,7 @@ def group_difference(self, group_name1: str, group_name2: str) -> dict: def compare_groups(self, group_name1, group_name2): from deepdiff import DeepDiff if self.is_flat(): - raise KeyError("Elmts is flat, no groups to compare.") + raise KeyError('Elmts is flat, no groups to compare.') if not ((group_name1 in self.groups()) and (group_name2 in self.groups())): raise KeyError(f"Elmts has no groups '{group_name1}', '{group_name2}'.") return DeepDiff(self[group_name1], self[group_name2], ignore_order=True, ignore_numeric_type_changes=True) @@ -571,7 +583,7 @@ def invert(self, group_name: str = None): if group_name: elmts = self.__elmts[group_name] else: - raise KeyError("Is nested, but did not supply group name.") + raise KeyError('Is nested, but did not supply group name.') return {v: k for k, v in elmts.items()} def get_groups_for(self, symbol: str): @@ -588,7 +600,7 @@ def get_groups_for(self, symbol: str): else: return [] - def add_elements(self, elements, group_name: str = ""): + def add_elements(self, elements, group_name: str = ''): """Add elements. Elmts get resorted afterwards. :param elements: list of symbols str or atomic numbers int @@ -609,14 +621,14 @@ def add_elements(self, elements, group_name: str = ""): if not self.is_flat() and not group_name: # generate a random group name and add elements from masci_tools.util.python_util import random_string - group_name = "UNNAMED_" + random_string(5) - print(f"Warning: adding nested and flat ChemicalElements, " + group_name = 'UNNAMED_' + random_string(5) + print(f'Warning: adding nested and flat ChemicalElements, ' f"adding flat elements to new group '{group_name}'") new__elmts[group_name] = {} for sym, num in elmts.items(): new__elmts[group_name][sym] = num if not self.__validate_distinctness(new__elmts): - print("Warning: Chose distinctness, added elements would violate. Not added.") + print('Warning: Chose distinctness, added elements would violate. Not added.') else: self.__elmts[group_name] = self._sort(self.__elmts[group_name]) if not group_name in self.__data: @@ -631,8 +643,8 @@ def expand_allowed_elements(self, symbol: str, atomic_number: int): """ assert isinstance(symbol, str) and isinstance(atomic_number, int) - info_msg_prefix = f"INFO: Requested to expand allowed elements definition by special element " \ - f"{{{symbol} : {atomic_number}}}. " + info_msg_prefix = f'INFO: Requested to expand allowed elements definition by special element ' \ + f'{{{symbol} : {atomic_number}}}. ' def _remove_special_element_from_definition(symbol, atomic_number): self._special_elements.pop(symbol) @@ -643,35 +655,31 @@ def _remove_special_element_from_definition(symbol, atomic_number): # check symbol if symbol in self._pte: if symbol not in self._special_elements: - print(info_msg_prefix + - f"Symbol is a standard element of the periodic table. " - f"I will not expand definition by this element.") + print(info_msg_prefix + 'Symbol is a standard element of the periodic table. ' + 'I will not expand definition by this element.') return else: # now need to check if the stored special element with the same symbol has a different atomic number # if so, remove it stored_atomic_number = self._special_elements[symbol] if atomic_number != stored_atomic_number: - print(info_msg_prefix + - f"Found stored special element '{stored_atomic_number}' with same symbol. " - f"I will replace the latter with the former.") + print(info_msg_prefix + f"Found stored special element '{stored_atomic_number}' with same symbol. " + f'I will replace the latter with the former.') _remove_special_element_from_definition(symbol=symbol, atomic_number=stored_atomic_number) # check atomic number if atomic_number in self._pte_inv: if atomic_number not in self._special_elements_inv: - print(info_msg_prefix + - f"Atomic number is that of a standard element of the periodic table. " - f"I will not expand definition by this element.") + print(info_msg_prefix + 'Atomic number is that of a standard element of the periodic table. ' + 'I will not expand definition by this element.') return else: # now need to check if the stored special element with the same atomic number has a different symbol # if so, remove it stored_symbol = self._special_elements_inv[atomic_number] if symbol != stored_symbol: - print(info_msg_prefix + - f"Found stored special element '{stored_symbol}' with same atomic number. " - f"I will replace the latter with the former.") + print(info_msg_prefix + f"Found stored special element '{stored_symbol}' with same atomic number. " + f'I will replace the latter with the former.') _remove_special_element_from_definition(symbol=stored_symbol, atomic_number=atomic_number) # okay, now finally clear to expand allowed element definition @@ -711,8 +719,8 @@ def remove_elements(self, elements, group_name: str = None, delete_empty_groups: self.__elmts.pop(group_name, None) self.__data.pop(group_name, None) if not self.__elmts.keys(): - self.__elmts = {"": {}} - self.__data = {"": {}} + self.__elmts = {'': {}} + self.__data = {'': {}} else: print(f"Warning: no group '{group_name}' present in elmts. Nothing removed.") @@ -795,8 +803,11 @@ def to_file(self, filepath): with open(filepath, 'w') as file: file.write(json.dumps(self.__elmts)) - def plot(self, selected_groups: list = [], selection_name: str = "", - unselected_name: str = "Unspecified", output="notebook"): + def plot(self, + selected_groups: list = None, + selection_name: str = '', + unselected_name: str = 'Unspecified', + output='notebook'): """Plot a periodic table, elements optionally grouped by group colors. Element groups can either be None, that gives the normal periodic table. Or it can be a list of element symbols ('H', 'Ca' and so on), that will print the periodic table with those elements highlighted and the rest greyed @@ -814,12 +825,11 @@ def plot(self, selected_groups: list = [], selection_name: str = "", import bokeh.plotting import mendeleev.plotting - if output == "notebook": + if output == 'notebook': bokeh.plotting.output_notebook() else: - raise NotImplementedError(f"Output for {output} not implemented.") + raise NotImplementedError(f'Output for {output} not implemented.') - pte = mendeleev.get_table('elements') data_selection = self.select_groups(selected_groups, include_special_elements=False) # first make another group with all ungrouped elements, to draw them greyed out @@ -829,6 +839,16 @@ def plot(self, selected_groups: list = [], selection_name: str = "", unselected_elements = self._chemical_element_list_to_dict(set(all_elements) - set(selected_elements)) data_selection[unselected_name] = unselected_elements + # get full periodic table pandas dataframe from mendeleev + # DEVNOTE: breaking change in mendeleev v0.7.0: replaced get_table with fetch.fetch_table. + version = mendeleev.__version__ + version_info = tuple([int(num) for num in version.split('.')]) + if version_info < (0, 7, 0): + pte = mendeleev.get_table('elements') + else: + from mendeleev.fetch import fetch_table + pte = fetch_table('elements') + # now make a new attribute(column) and label each element according to group for group_name, group in data_selection.items(): for symbol in group.keys(): @@ -843,7 +863,7 @@ def plot(self, selected_groups: list = [], selection_name: str = "", if len(data_selection.keys()) > 2: masci_tools.vis.plot_methods.plot_colortable(cmap, selection_name) - colorby_attribute = f"{selection_name}_color" + colorby_attribute = f'{selection_name}_color' pte[colorby_attribute] = pte[selection_name].map(cmap) # and plot mendeleev.plotting.periodic_plot(pte, colorby=colorby_attribute, title=selection_name) @@ -858,8 +878,7 @@ def _sort(self, a_dict, by_key=False): :return: sorted dict :rtype: dict """ - for_k0_for_v1 = not int(by_key) - return {k: v for k, v in sorted(a_dict.items(), key=lambda item: item[for_k0_for_v1])} + return dict(sorted(a_dict.items(), key=lambda item: item[not by_key])) def _validate(self, elements): """Checks that no non-valid elements are present. @@ -874,7 +893,7 @@ def _validate(self, elements): assert all([elem in self._pte_inv for elem in elements]) key_is_symbol = False else: - raise TypeError("received a list, but need list of all atom names or numbers") + raise TypeError('received a list, but need list of all atom names or numbers') return elements, key_is_symbol elif isinstance(elements, dict): # just assume it is a flat dict @@ -892,9 +911,9 @@ def _validate(self, elements): key_is_symbol = True return elements, key_is_symbol else: - raise TypeError("received a dict, but need chem.elmt. dict sym:num or num:sym") + raise TypeError('received a dict, but need chem.elmt. dict sym:num or num:sym') else: - raise TypeError("Elements list is not any of list,tuple,set,dict.") + raise TypeError('Elements list is not any of list,tuple,set,dict.') def _chemical_element_list_to_dict(self, elements, sort=True): """Converts list/set/tuple of chemical elements into dict symbol : atomic_number. @@ -916,17 +935,23 @@ def _chemical_element_list_to_dict(self, elements, sort=True): @dc.dataclass class PeriodicTable: + """Periodic tables for different properties. Properties may be incomplete. + + Current properties: elemental crystal structure, agnetic elements. + """ from masci_tools.util import python_util table: ChemicalElements = python_util.dataclass_default_field(ChemicalElements()) - crystal: ChemicalElements = python_util.dataclass_default_field(ChemicalElements({ - 'fcc': ['Ir', 'Pd', 'Pb', 'Pt', 'Al', 'Cu', 'Ca', 'Ag', 'Au', 'Sr', 'Mn', 'Ni'], - 'bcc': ['Ba', 'Cr', 'Cs', 'Fe', 'K', 'Mo', 'Nb', 'Rb', 'Ta', 'V', 'W'], - 'hcp': ['Be', 'Cd', 'Co', 'He', 'Hf', 'Mg', 'Os', 'Re', 'Ru', 'Sc', 'Tc', 'Ti', 'Tl', 'Y', 'Zn', 'Zr'], - 'diamond': ['Ge', 'Si', 'Sn'], - 'rhombohedral': ['As', 'Bi', 'Sb'] - })) - magnet: ChemicalElements = python_util.dataclass_default_field(ChemicalElements({ - 'ferromagnetic': ['Fe', 'Co', 'Ni'], - 'antiferromagnetic': ['Cr', 'Mn', 'O'] - })) + crystal: ChemicalElements = python_util.dataclass_default_field( + ChemicalElements({ + 'fcc': ['Ir', 'Pd', 'Pb', 'Pt', 'Al', 'Cu', 'Ca', 'Ag', 'Au', 'Sr', 'Mn', 'Ni'], + 'bcc': ['Ba', 'Cr', 'Cs', 'Fe', 'K', 'Mo', 'Nb', 'Rb', 'Ta', 'V', 'W'], + 'hcp': ['Be', 'Cd', 'Co', 'He', 'Hf', 'Mg', 'Os', 'Re', 'Ru', 'Sc', 'Tc', 'Ti', 'Tl', 'Y', 'Zn', 'Zr'], + 'diamond': ['Ge', 'Si', 'Sn'], + 'rhombohedral': ['As', 'Bi', 'Sb'] + })) + magnet: ChemicalElements = python_util.dataclass_default_field( + ChemicalElements({ + 'ferromagnetic': ['Fe', 'Co', 'Ni'], + 'antiferromagnetic': ['Cr', 'Mn', 'O'] + })) diff --git a/masci_tools/util/lockable_containers.py b/masci_tools/util/lockable_containers.py index df90b9db5..baac101a2 100644 --- a/masci_tools/util/lockable_containers.py +++ b/masci_tools/util/lockable_containers.py @@ -17,9 +17,11 @@ from collections import UserDict, UserList from contextlib import contextmanager +from typing import Union, Any, Generator, Mapping, Iterable, cast + @contextmanager -def LockContainer(lock_object): +def LockContainer(lock_object: Union['LockableList', 'LockableDict']) -> Generator: """ Contextmanager for temporarily locking a lockable object. Object is unfrozen when exiting with block @@ -37,9 +39,9 @@ def LockContainer(lock_object): yield finally: if isinstance(lock_object, LockableDict): - lock_object._LockableDict__unfreeze() + lock_object._LockableDict__unfreeze() #type: ignore elif isinstance(lock_object, LockableList): - lock_object._LockableList__unfreeze() + lock_object._LockableList__unfreeze() #type: ignore class LockableDict(UserDict): @@ -61,20 +63,20 @@ class LockableDict(UserDict): """ - def __init__(self, *args, recursive=True, **kwargs): + def __init__(self, *args: Mapping[Any, Any], recursive: bool = True, **kwargs: object) -> None: self._locked = False self._recursive = recursive super().__init__(*args, **kwargs) - def __check_lock(self): + def __check_lock(self) -> None: if self._locked: raise RuntimeError('Modification not allowed') - def __delitem__(self, key): + def __delitem__(self, key: object) -> None: self.__check_lock() super().__delitem__(key) - def __setitem__(self, key, value): + def __setitem__(self, key: object, value: object): self.__check_lock() if isinstance(value, list): super().__setitem__(key, LockableList(value, recursive=self._recursive)) @@ -83,35 +85,35 @@ def __setitem__(self, key, value): else: super().__setitem__(key, value) - def freeze(self): + def freeze(self) -> None: """ Freezes the object. This prevents further modifications """ self.__freeze() - def __freeze(self): + def __freeze(self) -> None: if self._recursive: for key, val in self.items(): if isinstance(val, LockableDict): val.__freeze() elif isinstance(val, LockableList): - val._LockableList__freeze() + val._LockableList__freeze() #type: ignore self._locked = True - def __unfreeze(self): + def __unfreeze(self) -> None: if self._recursive: for key, val in self.items(): if isinstance(val, LockableDict): val.__unfreeze() elif isinstance(val, LockableList): - val._LockableList__unfreeze() + val._LockableList__unfreeze() #type: ignore self._locked = False - def get_unlocked(self): + def get_unlocked(self) -> Mapping[Any, Any]: """ Get copy of object with builtin lists and dicts """ @@ -121,7 +123,7 @@ def get_unlocked(self): if isinstance(value, LockableDict): ret_dict[key] = value.get_unlocked() elif isinstance(value, LockableList): - ret_dict[key] = value.get_unlocked() + ret_dict[key] = cast(Any, value.get_unlocked()) else: ret_dict[key] = value else: @@ -149,7 +151,7 @@ class LockableList(UserList): """ - def __init__(self, *args, recursive=True, **kwargs): + def __init__(self, *args: Iterable[Any], recursive: bool = True, **kwargs: Iterable[Any]) -> None: self._locked = False self._recursive = recursive super().__init__(*args, **kwargs) @@ -161,97 +163,97 @@ def __init__(self, *args, recursive=True, **kwargs): elif isinstance(item, dict): super().__setitem__(indx, LockableDict(item, recursive=self._recursive)) - def __check_lock(self): + def __check_lock(self) -> None: if self._locked: raise RuntimeError('Modification not allowed') - def __delitem__(self, i): + def __delitem__(self, i: Union[int, slice]) -> None: self.__check_lock() super().__delitem__(i) - def __setitem__(self, i, item): + def __setitem__(self, i: Union[int, slice], item: object) -> None: self.__check_lock() if isinstance(item, list): super().__setitem__(i, LockableList(item, recursive=self._recursive)) elif isinstance(item, dict): super().__setitem__(i, LockableDict(item, recursive=self._recursive)) else: - super().__setitem__(i, item) + super().__setitem__(i, item) # type: ignore - def __iadd__(self, other): + def __iadd__(self, other: Iterable[Any]) -> 'LockableList': self.__check_lock() return super().__iadd__(other) - def __imul__(self, n): + def __imul__(self, n: int) -> 'LockableList': self.__check_lock() return super().__imul__(n) - def append(self, item): + def append(self, item: object) -> None: self.__check_lock() super().append(item) - def insert(self, i, item): + def insert(self, i: int, item: object) -> None: self.__check_lock() super().insert(i, item) - def pop(self, i=-1): + def pop(self, i: int = -1) -> object: """ return the value at index i (default last) and remove it from list """ self.__check_lock() - super().pop(i=i) + return super().pop(i=i) - def remove(self, item): + def remove(self, item: object) -> None: self.__check_lock() super().remove(item) - def clear(self): + def clear(self) -> None: """ Clear the list """ self.__check_lock() super().clear() - def reverse(self): + def reverse(self) -> None: self.__check_lock() super().reverse() - def sort(self, *args, **kwargs): + def sort(self, *args: object, **kwargs: object) -> None: self.__check_lock() super().sort(*args, **kwargs) - def extend(self, other): + def extend(self, other: Iterable[object]) -> None: self.__check_lock() super().extend(other) - def freeze(self): + def freeze(self) -> None: """ Freezes the object. This prevents further modifications """ self.__freeze() - def __freeze(self): + def __freeze(self) -> None: if self._recursive: for val in self: if isinstance(val, LockableList): val.__freeze() elif isinstance(val, LockableDict): - val._LockableDict__freeze() + val._LockableDict__freeze() #type: ignore self._locked = True - def __unfreeze(self): + def __unfreeze(self) -> None: if self._recursive: for val in self: if isinstance(val, LockableList): val.__unfreeze() elif isinstance(val, LockableDict): - val._LockableDict__unfreeze() + val._LockableDict__unfreeze() #type: ignore self._locked = False - def get_unlocked(self): + def get_unlocked(self) -> Iterable[Any]: """ Get copy of object with builtin lists and dicts """ @@ -259,7 +261,7 @@ def get_unlocked(self): ret_list = [] for value in self: if isinstance(value, LockableDict): - ret_list.append(value.get_unlocked()) + ret_list.append(cast(Any, value.get_unlocked())) elif isinstance(value, LockableList): ret_list.append(value.get_unlocked()) else: diff --git a/masci_tools/util/logging_util.py b/masci_tools/util/logging_util.py index 308ea0127..420b87feb 100644 --- a/masci_tools/util/logging_util.py +++ b/masci_tools/util/logging_util.py @@ -62,7 +62,7 @@ def emit(self, record): def __repr__(self): from logging import getLevelName level = getLevelName(self.level) - return '<%s (%s)>' % (self.__class__.__name__, level) + return f'<{self.__class__.__name__} ({level})>' class OutParserLogAdapter(LoggerAdapter): @@ -72,4 +72,4 @@ class OutParserLogAdapter(LoggerAdapter): """ def process(self, msg, kwargs): - return '[Iteration %s] %s' % (self.extra['iteration'], msg), kwargs + return f"[Iteration {self.extra['iteration']}] {msg}", kwargs diff --git a/masci_tools/util/python_util.py b/masci_tools/util/python_util.py index 70a948106..51d7c9500 100644 --- a/masci_tools/util/python_util.py +++ b/masci_tools/util/python_util.py @@ -181,7 +181,7 @@ def encode(self, obj): #pylint: disable=arguments-differ # Replace the matched id string with json formatted representation # of the corresponding Python object. - json_repr = json_repr.replace('"{}"'.format(format_spec.format(id_obj)), json_obj_repr) + json_repr = json_repr.replace(f'"{format_spec.format(id_obj)}"', json_obj_repr) return json_repr diff --git a/masci_tools/util/xml/converters.py b/masci_tools/util/xml/converters.py index 36a829767..704520e78 100644 --- a/masci_tools/util/xml/converters.py +++ b/masci_tools/util/xml/converters.py @@ -290,8 +290,8 @@ def convert_text_to_xml(textvalue, possible_definitions, logger=None, float_form text_definition = definition if text_definition is None: - if isinstance(text, str): - converted_list.append(text) + if len(text) == 1 and isinstance(text[0], str): + converted_list.append(text[0]) continue if logger is None: diff --git a/masci_tools/util/xml/xml_getters.py b/masci_tools/util/xml/xml_getters.py index 09f682459..2e26a4f5a 100644 --- a/masci_tools/util/xml/xml_getters.py +++ b/masci_tools/util/xml/xml_getters.py @@ -110,6 +110,17 @@ def get_fleur_modes(xmltree, schema_dict, logger=None): else: fleur_modes['cf_coeff'] = False + plot = None + if tag_exists(root, schema_dict, 'plotting', logger=logger): + plot = evaluate_attribute(root, schema_dict, 'iplot', logger=logger, optional=True) + + if schema_dict.inp_version >= (0, 29) and plot is not None: + plot = isinstance(plot, int) and plot != 0 + + if plot is None: + plot = False + fleur_modes['plot'] = plot + fleur_modes['film'] = tag_exists(root, schema_dict, 'filmPos', logger=logger) fleur_modes['ldau'] = tag_exists(root, schema_dict, 'ldaU', contains='species', logger=logger) fleur_modes['dos'] = evaluate_attribute(root, schema_dict, 'dos', constants=constants, logger=logger) @@ -121,6 +132,19 @@ def get_fleur_modes(xmltree, schema_dict, logger=None): tag_name='bzIntegration', logger=logger) + greensf = False + if schema_dict.inp_version >= (0, 32): + #We make the assumption that the existence of a greensfCalculation + #tag implies the existence of a greens function calculation + greensf = tag_exists(root, schema_dict, 'greensfCalculation', contains='species', logger=logger) + greensf = greensf or tag_exists(root, schema_dict, 'torgueCalculation', contains='species', logger=logger) + fleur_modes['greensf'] = greensf + + ldahia = False + if schema_dict.inp_version >= (0, 32): + ldahia = tag_exists(root, schema_dict, 'ldaHIA', contains='species', logger=logger) + fleur_modes['ldahia'] = ldahia + return fleur_modes @@ -270,7 +294,6 @@ def get_cell(xmltree, schema_dict, logger=None): from masci_tools.util.schema_dict_util import read_constants, eval_simple_xpath from masci_tools.util.schema_dict_util import evaluate_text, tag_exists from masci_tools.util.xml.common_functions import clear_xml - from masci_tools.util.xml.converters import convert_xml_attribute from masci_tools.util.constants import BOHR_A import numpy as np @@ -314,12 +337,6 @@ def get_cell(xmltree, schema_dict, logger=None): optional=True) if all(x is not None and x != [] for x in [row1, row2, row3]): - #Explicit Conversion to float for versions Max4 and before - if schema_dict.inp_version < (0, 33): - row1, suc = convert_xml_attribute(row1, ['float_expression'], constants=constants, logger=logger) - row2, suc = convert_xml_attribute(row2, ['float_expression'], constants=constants, logger=logger) - row3, suc = convert_xml_attribute(row3, ['float_expression'], constants=constants, logger=logger) - cell = np.array([row1, row2, row3]) * BOHR_A if cell is None: @@ -350,7 +367,7 @@ def get_parameter_data(xmltree, schema_dict, inpgen_ready=True, write_ids=True, from masci_tools.util.schema_dict_util import read_constants, eval_simple_xpath from masci_tools.util.schema_dict_util import evaluate_attribute, evaluate_text from masci_tools.util.xml.common_functions import clear_xml - from masci_tools.util.xml.converters import convert_fleur_lo, convert_xml_attribute + from masci_tools.util.xml.converters import convert_fleur_lo from masci_tools.io.common_functions import filter_out_empty_dict_entries # TODO: convert econfig @@ -390,18 +407,6 @@ def get_parameter_data(xmltree, schema_dict, inpgen_ready=True, write_ids=True, comp_dict['gmax'] = evaluate_attribute(root, schema_dict, 'gmax', constants=constants, logger=logger) comp_dict['gmaxxc'] = evaluate_attribute(root, schema_dict, 'gmaxxc', constants=constants, logger=logger) comp_dict['kmax'] = evaluate_attribute(root, schema_dict, 'kmax', constants=constants, logger=logger) - - if schema_dict.inp_version <= (0, 31): - comp_dict['gmax'], _ = convert_xml_attribute(comp_dict['gmax'], ['float', 'float_expression'], - constants=constants, - logger=logger) - comp_dict['gmaxxc'], _ = convert_xml_attribute(comp_dict['gmaxxc'], ['float', 'float_expression'], - constants=constants, - logger=logger) - comp_dict['kmax'], _ = convert_xml_attribute(comp_dict['kmax'], ['float', 'float_expression'], - constants=constants, - logger=logger) - parameters['comp'] = filter_out_empty_dict_entries(comp_dict) # &atoms @@ -415,7 +420,7 @@ def get_parameter_data(xmltree, schema_dict, inpgen_ready=True, write_ids=True, species_count = {} for indx, species in enumerate(species_list): atom_dict = {} - atoms_name = 'atom{}'.format(indx) + atoms_name = f'atom{indx}' atom_z = evaluate_attribute(species, schema_dict, 'atomicNumber', constants=constants, logger=logger) if not inpgen_ready: atom_dict['z'] = atom_z @@ -442,18 +447,6 @@ def get_parameter_data(xmltree, schema_dict, inpgen_ready=True, write_ids=True, if len(atom_lo) != 0: atom_dict['lo'] = convert_fleur_lo(atom_lo) - - if schema_dict.inp_version <= (0, 31): - atom_dict['bmu'], _ = convert_xml_attribute(atom_dict['bmu'], ['float', 'float_expression'], - constants=constants, - logger=logger) - atom_dict['dx'], _ = convert_xml_attribute(atom_dict['dx'], ['float', 'float_expression'], - constants=constants, - logger=logger) - atom_dict['rmt'], _ = convert_xml_attribute(atom_dict['rmt'], ['float', 'float_expression'], - constants=constants, - logger=logger) - parameters[atoms_name] = filter_out_empty_dict_entries(atom_dict) # &soc @@ -473,10 +466,6 @@ def get_parameter_data(xmltree, schema_dict, inpgen_ready=True, write_ids=True, logger=logger, optional=True) if soc is not None and soc: - if schema_dict.inp_version <= (0, 31): - theta, _ = convert_xml_attribute(theta, ['float', 'float_expression'], constants=constants, logger=logger) - phi, _ = convert_xml_attribute(phi, ['float', 'float_expression'], constants=constants, logger=logger) - parameters['soc'] = {'theta': theta, 'phi': phi} # &kpt @@ -539,7 +528,6 @@ def get_structure_data(xmltree, schema_dict, logger=None): from masci_tools.util.schema_dict_util import read_constants, eval_simple_xpath from masci_tools.util.schema_dict_util import evaluate_text, evaluate_attribute from masci_tools.util.xml.common_functions import clear_xml - from masci_tools.util.xml.converters import convert_xml_attribute from masci_tools.io.common_functions import rel_to_abs, rel_to_abs_f if isinstance(xmltree, etree._ElementTree): @@ -605,20 +593,6 @@ def get_structure_data(xmltree, schema_dict, logger=None): logger=logger, optional=True) - if schema_dict.inp_version < (0, 33): - for indx, pos in enumerate(absolute_positions): - absolute_positions[indx], suc = convert_xml_attribute(pos, ['float', 'float_expression'], - constants=constants, - logger=logger) - for indx, pos in enumerate(relative_positions): - relative_positions[indx], suc = convert_xml_attribute(pos, ['float', 'float_expression'], - constants=constants, - logger=logger) - for indx, pos in enumerate(film_positions): - film_positions[indx], suc = convert_xml_attribute(pos, ['float', 'float_expression'], - constants=constants, - logger=logger) - atom_positions = absolute_positions for rel_pos in relative_positions: @@ -636,7 +610,7 @@ def get_structure_data(xmltree, schema_dict, logger=None): @schema_dict_version_dispatch(output_schema=False) -def get_kpoints_data(xmltree, schema_dict, name=None, logger=None): +def get_kpoints_data(xmltree, schema_dict, name=None, index=None, logger=None): """ Get the kpoint sets defined in the given fleur xml file. @@ -648,6 +622,8 @@ def get_kpoints_data(xmltree, schema_dict, name=None, logger=None): of the xmltree :param name: str, optional, if given only the kpoint set with the given name is returned + :param index: int, optional, if given only the kpoint set with the given index + is returned :param logger: logger object for logging warnings, errors :returns: tuple containing the kpoint information @@ -665,7 +641,9 @@ def get_kpoints_data(xmltree, schema_dict, name=None, logger=None): from masci_tools.util.schema_dict_util import read_constants, eval_simple_xpath from masci_tools.util.schema_dict_util import evaluate_text, evaluate_attribute from masci_tools.util.xml.common_functions import clear_xml - from masci_tools.util.xml.converters import convert_xml_attribute + + if name is not None and index is not None: + raise ValueError('Only provide one of index or name to select kpoint lists') if isinstance(xmltree, etree._ElementTree): xmltree, _ = clear_xml(xmltree) @@ -686,6 +664,12 @@ def get_kpoints_data(xmltree, schema_dict, name=None, logger=None): if name is not None and name not in labels: raise ValueError(f'Found no Kpoint list with the name: {name}' f'Available list names: {labels}') + if index is not None: + try: + kpointlists = [kpointlists[index]] + except IndexError as exc: + raise ValueError(f'No kPointList with index {index} found.' f' Only {len(kpointlists)} available') from exc + kpoints_data = {} weights_data = {} for kpointlist in kpointlists: @@ -703,16 +687,6 @@ def get_kpoints_data(xmltree, schema_dict, name=None, logger=None): list_return=True, logger=logger) - if schema_dict.inp_version == (0, 32): - for indx, kpoint in enumerate(kpoints): - kpoints[indx], suc = convert_xml_attribute(kpoint, ['float', 'float_expression'], - constants=constants, - logger=logger) - weights, suc = convert_xml_attribute(weights, ['float', 'float_expression'], - constants=constants, - list_return=True, - logger=logger) - if not isinstance(kpoints[0], list): kpoints = [kpoints] weights = [weights] @@ -754,7 +728,6 @@ def get_kpoints_data_max4(xmltree, schema_dict, logger=None): from masci_tools.util.schema_dict_util import read_constants, eval_simple_xpath from masci_tools.util.schema_dict_util import evaluate_text, evaluate_attribute from masci_tools.util.xml.common_functions import clear_xml - from masci_tools.util.xml.converters import convert_xml_attribute if isinstance(xmltree, etree._ElementTree): xmltree, _ = clear_xml(xmltree) @@ -793,15 +766,6 @@ def get_kpoints_data_max4(xmltree, schema_dict, logger=None): list_return=True, logger=logger) - for indx, kpoint in enumerate(kpoints): - kpoints[indx], suc = convert_xml_attribute(kpoint, ['float', 'float_expression'], - constants=constants, - logger=logger) - weights, suc = convert_xml_attribute(weights, ['float', 'float_expression'], - constants=constants, - list_return=True, - logger=logger) - return kpoints, weights, cell, pbc @@ -822,7 +786,6 @@ def get_relaxation_information(xmltree, schema_dict, logger=None): """ from masci_tools.util.schema_dict_util import tag_exists, read_constants, evaluate_text, eval_simple_xpath from masci_tools.util.schema_dict_util import evaluate_attribute - from masci_tools.util.xml.converters import convert_xml_attribute, convert_xml_text from masci_tools.util.xml.common_functions import clear_xml if isinstance(xmltree, etree._ElementTree): @@ -845,26 +808,17 @@ def get_relaxation_information(xmltree, schema_dict, logger=None): constants=constants, logger=logger) - energies = evaluate_attribute(relax_tag, - schema_dict, - 'energy', - list_return=True, - constants=constants, - logger=logger) - out_dict['energies'], _ = convert_xml_attribute(energies, ['float', 'float_expression'], - list_return=True, - logger=logger) + out_dict['energies'] = evaluate_attribute(relax_tag, + schema_dict, + 'energy', + list_return=True, + constants=constants, + logger=logger) out_dict['posforces'] = [] relax_iters = eval_simple_xpath(relax_tag, schema_dict, 'step', list_return=True, logger=logger) for step in relax_iters: posforces = evaluate_text(step, schema_dict, 'posforce', list_return=True, constants=constants, logger=logger) - posforces, _ = convert_xml_text(posforces, [{ - 'length': 6, - 'type': ['float', 'float_expression'] - }], - list_return=True, - logger=logger) out_dict['posforces'].append(posforces) return out_dict diff --git a/masci_tools/util/xml/xml_setters_names.py b/masci_tools/util/xml/xml_setters_names.py index 7e87116fb..e722a6c0b 100644 --- a/masci_tools/util/xml/xml_setters_names.py +++ b/masci_tools/util/xml/xml_setters_names.py @@ -540,7 +540,7 @@ def set_species_label(xmltree, schema_dict, atom_label, attributedict, create=Fa if atom_label == 'all': return set_species(xmltree, schema_dict, 'all', attributedict, create=create) - atom_label = '{: >20}'.format(atom_label) + atom_label = f'{atom_label: >20}' all_groups = eval_simple_xpath(xmltree, schema_dict, 'atomGroup', list_return=True) species_to_set = set() @@ -647,7 +647,7 @@ def shift_value_species_label(xmltree, schema_dict, atom_label, attributename, v tag_base_xpath, attributename = split_off_attrib(attr_base_path) if atom_label != 'all': - atom_label = '{: >20}'.format(atom_label) + atom_label = f'{atom_label: >20}' all_groups = eval_simple_xpath(xmltree, schema_dict, 'atomGroup', list_return=True) species_to_set = set() @@ -705,7 +705,7 @@ def set_atomgroup_label(xmltree, schema_dict, atom_label, attributedict, create= xmltree = set_atomgroup(xmltree, schema_dict, attributedict, position=None, species='all') return xmltree - atom_label = '{: >20}'.format(atom_label) + atom_label = f'{atom_label: >20}' all_groups = eval_simple_xpath(xmltree, schema_dict, 'atomGroup', list_return=True) species_to_set = set() @@ -1137,9 +1137,9 @@ def set_kpath_max4(xmltree, schema_dict, kpath, count, gamma=False): xmltree = create_tag(xmltree, schema_dict, 'kPointCount', contains='altKPoint', create_parents=True) xmltree = set_first_attrib_value(xmltree, schema_dict, 'purpose', 'bands') - new_kpo = etree.Element('kPointCount', count='{}'.format(count), gamma='{}'.format(convert_to_fortran_bool(gamma))) + new_kpo = etree.Element('kPointCount', count=f'{count}', gamma=f'{convert_to_fortran_bool(gamma)}') for label, coord in kpath.items(): - new_k = etree.Element('specialPoint', name='{}'.format(label)) + new_k = etree.Element('specialPoint', name=f'{label}') text, _ = convert_text_to_xml(coord, [{'type': ['float', 'float_expression'], 'length': 3}]) new_k.text = text new_kpo.append(new_k) diff --git a/masci_tools/vis/bokeh_plots.py b/masci_tools/vis/bokeh_plots.py index 08dd480b0..8e17727d5 100644 --- a/masci_tools/vis/bokeh_plots.py +++ b/masci_tools/vis/bokeh_plots.py @@ -168,9 +168,9 @@ def bokeh_multi_scatter(source, ydatad = [] xdatad = [] for i, ydat in enumerate(ydata): - label = 'y{}'.format(i) + label = f'y{i}' ydatad.append(label) - xdatad.append('x{}'.format(i)) + xdatad.append(f'x{i}') if isinstance(xdata[0], list): xdat = xdata[i] else: @@ -285,9 +285,9 @@ def bokeh_line(source, ydatad = [] xdatad = [] for i, ydat in enumerate(ydata): - label = 'y{}'.format(i) + label = f'y{i}' ydatad.append(label) - xdatad.append('x{}'.format(i)) + xdatad.append(f'x{i}') if isinstance(xdata[0], list): xdat = xdata[i] else: @@ -596,6 +596,7 @@ def bokeh_bands(bandsdata, size_min=3.0, size_scaling=10.0, outfilename='bands_plot.html', + scale_color=True, **kwargs): """ Create an interactive bandstructure plot (non-spinpolarized) with bokeh @@ -615,6 +616,7 @@ def bokeh_bands(bandsdata, :param size_min: minimum value used in scaling points for weight :param size_scaling: factor used in scaling points for weight :param outfilename: filename of the output file + :param scale_color: bool, if True (default) the weight will be additionally shown via a colormapping Kwargs will be passed on to :py:func:`bokeh_multi_scatter()` """ @@ -631,9 +633,9 @@ def bokeh_bands(bandsdata, (bandsdata[eigenvalues] < ylimits[1])].max() bandsdata['weight_size'] = size_min + size_scaling * bandsdata[weight] / weight_max - plot_params.set_defaults(default_type='function', - color=linear_cmap(weight, 'Blues256', weight_max, -0.05), - marker_size='weight_size') + plot_params.set_defaults(default_type='function', marker_size='weight_size') + if scale_color: + plot_params.set_defaults(default_type='function', color=linear_cmap(weight, 'Blues256', weight_max, -0.05)) else: plot_params.set_defaults(default_type='function', color='black') @@ -688,6 +690,7 @@ def bokeh_spinpol_bands(bandsdata, size_min=3.0, size_scaling=10.0, outfilename='bands_plot.html', + scale_color=True, **kwargs): """ Create an interactive bandstructure plot (spinpolarized) with bokeh @@ -707,6 +710,7 @@ def bokeh_spinpol_bands(bandsdata, :param size_min: minimum value used in scaling points for weight :param size_scaling: factor used in scaling points for weight :param outfilename: filename of the output file + :param scale_color: bool, if True (default) the weight will be additionally shown via a colormapping Kwargs will be passed on to :py:func:`bokeh_multi_scatter()` """ @@ -736,7 +740,9 @@ def bokeh_spinpol_bands(bandsdata, for indx, (w, cmap) in enumerate(zip(weight, cmaps)): color.append(linear_cmap(w, cmap, weight_max, -0.05)) bandsdata[f'weight_size_{indx}'] = size_min + size_scaling * bandsdata[w] / weight_max - plot_params.set_defaults(default_type='function', color=color, marker_size=['weight_size_0', 'weight_size_1']) + plot_params.set_defaults(default_type='function', marker_size=['weight_size_0', 'weight_size_1']) + if scale_color: + plot_params.set_defaults(default_type='function', color=color) else: color = ['blue', 'red'] plot_params.set_defaults(default_type='function', color=color) diff --git a/masci_tools/vis/fleur.py b/masci_tools/vis/fleur.py index c12ce80fd..7d062389e 100644 --- a/masci_tools/vis/fleur.py +++ b/masci_tools/vis/fleur.py @@ -13,20 +13,163 @@ """ Plotting routine for fleur density of states and bandstructures """ +import pandas as pd -def plot_fleur_bands(bandsdata, bandsattributes, spinpol=True, bokeh_plot=False, weight=None, **kwargs): +def sum_weights_over_atoms(data, attributes, atoms_to_sum, entry_name): + """ + Create sums of atom components over specified atoms. They are entered with the same + suffixes as in the original data, but with the given entry_name as prefix + + :param data: datasets dict produced by the HDF5Reader with a recipe for DOS or bandstructure + :param attributes: attributes dict produced by the HDF5Reader with a recipe for DOS or bandstructure + :param atoms_to_sum: list of ints for the atoms, which should be summed + :param entry_name: str prefix to be entered for the summed entries + + :returns: dict with the summed entries + """ + import re + import numpy as np + + if attributes['group_name'] == 'Local': + atom_prefix = 'MT:' + elif attributes['group_name'] == 'jDOS': + atom_prefix = 'jDOS:' + elif attributes['group_name'] == 'Orbcomp': + atom_prefix = 'ORB:' + elif attributes['group_name'] == 'MCD': + atom_prefix = 'At' + else: + raise ValueError(f"Unknown group: {attributes['group_name']}") + + split_keys = [re.split(f'{atom_prefix}+[1-9]', key) for key in data.keys() if atom_prefix in key] + component_keys = {split[1] for split in split_keys if len(split) == 2} + + if len(component_keys) == 0: + raise ValueError('No matching components found. Are you sure you provided the right group name?') + + for component in component_keys: + for atom in atoms_to_sum: + current_key = f'{atom_prefix}{atom}{component}' + + if f'{entry_name}{component}' not in data: + data[f'{entry_name}{component}'] = np.zeros(data[current_key].shape) + data[f'{entry_name}{component}'] += data[current_key] + + return data + + +def plot_fleur_bands_characterize(bandsdata, + bandsattributes, + weight_names, + weight_colors, + spinpol=True, + only_spin=None, + bokeh_plot=False, + **kwargs): + """ + Plot the bandstructure previously extracted from a `banddos.hdf` via the + :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader` with points colored + according to the maximum weight from a selection of weights. Can be used to show + what character dominates each band + + This routine expects datasets and attributes read in with a `FleurBands` + recipe from :py:mod:`~masci_tools.io.parsers.hdf5.recipes` or something + producing equivalent data + + :param bandsdata: dataset dict produced by the `FleurBands` recipe + :param attributes: attributes dict produced by the `FleurBands` recipe + :param weight_names: list of str with the names of the weights that should be considered + in the characterization + :param weight_color: list of colors associated with each weight. If spin-polarized bandstructures + should be shown with different colors the list should be twice as long as the weights + :param spinpol: bool, if True (default) use the plot for spin-polarized bands if the data is spin-polarized + :param only_spin: optional str, if given only the speicified spin components are plotted + :param bokeh_plot: bool (default False), if True use the bokeh routines for plotting + + All other Kwargs are passed on to :py:func:`~masci_tools.vis.fleur.plot_fleur_bands()` + """ + + spinpol_data = bandsattributes['spins'] == 2 and any('_down' in key for key in bandsdata.keys()) + + colors = {} + if spinpol and spinpol_data and only_spin is None: + if 2 * len(weight_names) != len(weight_colors): + raise ValueError( + f'Wrong length of colors/names Expected {len(weight_colors)} names got {2 *len(weight_names)}') + + for weight, color in zip(weight_names, weight_colors[:len(weight_names)]): + colors[f'{weight}_up'] = color + + for weight, color in zip(weight_names, weight_colors[len(weight_names):]): + colors[f'{weight}_down'] = color + + else: + if len(weight_names) != len(weight_colors): + raise ValueError( + f'Wrong length of colors/names Expected {len(weight_colors)} names got {len(weight_names)}') + + for weight, color in zip(weight_names, weight_colors): + colors[f'{weight}_up'] = color + + if spinpol_data: + for weight, color in zip(weight_names, weight_colors): + colors[f'{weight}_down'] = color + + bandsdata = pd.DataFrame(data=bandsdata) + + bandscharacter_up = bandsdata[[f'{name}_up' for name in weight_names]].idxmax(axis=1) + bandsdata['max_weight_up'] = bandsdata[[f'{name}_up' for name in weight_names]].max(axis=1) + if spinpol_data: + bandscharacter_down = bandsdata[[f'{name}_down' for name in weight_names]].idxmax(axis=1) + bandsdata['max_weight_down'] = bandsdata[[f'{name}_down' for name in weight_names]].max(axis=1) + + bandsdata['color_up'] = bandscharacter_up.replace(colors) + if spinpol_data: + bandsdata['color_down'] = bandscharacter_down.replace(colors) + + if only_spin is not None: + if only_spin not in ('up', 'down'): + raise ValueError(f'Invalid value for only spin {only_spin} (Valid are up or down)') + + if bokeh_plot: + color_data = f'color_{only_spin}' + else: + color_data = bandsdata[f'color_{only_spin}'] + else: + if bokeh_plot: + color_data = 'color_up' + if spinpol_data: + color_data = ['color_up', 'color_down'] + else: + color_data = bandsdata['color_up'] + if spinpol_data: + color_data = [bandsdata['color_up'], bandsdata['color_down']] + + return plot_fleur_bands(bandsdata, + bandsattributes, + spinpol=spinpol, + only_spin=only_spin, + bokeh_plot=bokeh_plot, + weight='max_weight', + scale_color=False, + color_data=color_data, + **kwargs) + + +def plot_fleur_bands(bandsdata, bandsattributes, spinpol=True, only_spin=None, bokeh_plot=False, weight=None, **kwargs): """ Plot the bandstructure previously extracted from a `banddos.hdf` via the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader` - This routine expects datasets and attributes read in with the `FleurBands` + This routine expects datasets and attributes read in with a `FleurBands` recipe from :py:mod:`~masci_tools.io.parsers.hdf5.recipes` or something producing equivalent data - :param dosdata: dataset dict produced by the `FleurBands` recipe + :param bandsdata: dataset dict produced by the `FleurBands` recipe :param attributes: attributes dict produced by the `FleurBands` recipe :param spinpol: bool, if True (default) use the plot for spin-polarized bands if the data is spin-polarized + :param only_spin: optional str, if given only the speicified spin components are plotted :param bokeh_plot: bool (default False), if True use the bokeh routines for plotting :param weight: str, name of the weight (without spin suffix `_up` or `_dn`) you want to emphasize @@ -36,42 +179,93 @@ def plot_fleur_bands(bandsdata, bandsattributes, spinpol=True, bokeh_plot=False, """ from masci_tools.vis.plot_methods import plot_bands, plot_spinpol_bands from masci_tools.vis.bokeh_plots import bokeh_bands, bokeh_spinpol_bands - import pandas as pd nbands = bandsattributes['nbands'] - bandsdata = pd.DataFrame(data=bandsdata) + if not isinstance(bandsdata, pd.DataFrame): + bandsdata = pd.DataFrame(data=bandsdata) + special_kpoints = [] for k_index, label in zip(bandsattributes['special_kpoint_indices'], bandsattributes['special_kpoint_labels']): special_kpoints.append((label, bandsdata['kpath'][(k_index * nbands) + 1])) + plot_label = None + if spinpol: + plot_label = ['Spin-Up', 'Spin-Down'] + + if only_spin is not None: + if only_spin not in ('up', 'down'): + raise ValueError(f'Invalid value for only spin {only_spin} (Valid are up or down)') + + if not any(f'_{only_spin}' in key for key in bandsdata.keys()) or \ + f'eigenvalues_{only_spin}' not in bandsdata.keys(): + raise ValueError(f'No data for spin {only_spin} available') + + bandsdata = bandsdata[[key for key in bandsdata.keys() if f'_{only_spin}' in key or key == 'kpath']] + + if only_spin == 'down': + bandsdata = bandsdata.rename(columns={key: key.replace('_down', '_up') for key in bandsdata.columns}) + + spinpol_data = bandsattributes['spins'] == 2 and any('_down' in key for key in bandsdata.keys()) + if weight is not None: if isinstance(weight, list): + if len(weight) != 2: + raise ValueError(f'Expected 2 weight names. Got: {len(weight)}') if all(w in bandsdata for w in weight): if not bokeh_plot: weight = [bandsdata[w] for w in weight] else: raise ValueError(f'List of weights provided but not all weights are present in bandsdata: {weight}') elif weight in bandsdata: + if spinpol_data: + raise ValueError('For spin-polarized bandstructure two weights have to be given for spin-up and down') if not bokeh_plot: weight = bandsdata[weight] - if not bokeh_plot: - if bandsattributes['spins'] == 2: - weight = [bandsdata[f'{weight}_up'], bandsdata[f'{weight}_down']] - else: - weight = bandsdata[f'{weight}_up'] else: - if bandsattributes['spins'] == 2: - weight = [f'{weight}_up', f'{weight}_down'] + if not bokeh_plot: + if spinpol_data: + weight = [bandsdata[f'{weight}_up'], bandsdata[f'{weight}_down']] + else: + weight = bandsdata[f'{weight}_up'] else: - weight = f'{weight}_up' + if spinpol_data: + weight = [f'{weight}_up', f'{weight}_down'] + else: + weight = f'{weight}_up' - plot_label = None - if spinpol: - plot_label = ['Spin-Up', 'Spin-Down'] + if spinpol_data and not spinpol: + #Concatenate the _up and _down columns + spin_up = bandsdata[[label for label in bandsdata.columns if label.endswith('_up')]] + spin_dn = bandsdata[[label for label in bandsdata.columns if label.endswith('_down')]] + kpath = bandsdata['kpath'] + + spin_dn = spin_dn.rename(columns={key: key.replace('_down', '_up') for key in spin_dn.columns}) + + #Double kpath and extend spin up data + kpath = kpath.append(kpath, ignore_index=True) + complete_spin = pd.concat([spin_up, spin_dn], ignore_index=True) + + #And now add the new kpath and overwrite bandsdata + new_bandsdata = pd.concat([complete_spin, kpath], axis=1) + bandsdata = new_bandsdata + + if isinstance(weight, list): + if isinstance(weight[0], pd.Series): + weight = weight[0].append(weight[1], ignore_index=True) + + if 'color_data' in kwargs: + color_data = kwargs.pop('color_data') + if isinstance(color_data[0], str): + color_data = color_data[0] + elif isinstance(color_data[0], pd.Series): + color_data = color_data[0].append(color_data[1], ignore_index=True) + kwargs['color_data'] = color_data + + spinpol = spinpol_data and spinpol if bokeh_plot: - if bandsattributes['spins'] == 2: + if spinpol: fig = bokeh_spinpol_bands(bandsdata, weight=weight, special_kpoints=special_kpoints, @@ -80,7 +274,7 @@ def plot_fleur_bands(bandsdata, bandsattributes, spinpol=True, bokeh_plot=False, else: fig = bokeh_bands(bandsdata, weight=weight, special_kpoints=special_kpoints, **kwargs) else: - if bandsattributes['spins'] == 2: + if spinpol: fig = plot_spinpol_bands(bandsdata['kpath'], bandsdata['eigenvalues_up'], bandsdata['eigenvalues_down'], @@ -139,7 +333,6 @@ def plot_fleur_dos(dosdata, """ from masci_tools.vis.plot_methods import plot_dos, plot_spinpol_dos from masci_tools.vis.bokeh_plots import bokeh_dos, bokeh_spinpol_dos - import pandas as pd import numpy as np from collections import Counter @@ -226,7 +419,17 @@ def _dos_order(key): def _generate_dos_labels(dosdata, attributes, spinpol): + """ + Generate nice labels for the weights in the dictionary. Only + processes standard names + :param dosdata: dict with the datasets from the HDF5Reader + :param attributes: dict with the attributes from the HDF5Reader + :param spinpol: bool, whether to include spin direction in the labels + + :returns: tuple of two lists, the first with the labels the second with the + corresponding keys in the data dict + """ labels = [] plot_order = [] only_spin_up = not spinpol and any('_down' in key for key in dosdata.keys()) diff --git a/masci_tools/vis/matplotlib_plotter.py b/masci_tools/vis/matplotlib_plotter.py index 7aef1b198..9cf6845a3 100644 --- a/masci_tools/vis/matplotlib_plotter.py +++ b/masci_tools/vis/matplotlib_plotter.py @@ -130,7 +130,7 @@ class MatplotlibPlotter(Plotter): # legend properties 'legend': False, 'legend_options': { - 'fontsize': 16, + 'fontsize': 'large', 'linewidth': 3.0, 'loc': 'best', 'fancybox': True @@ -586,7 +586,7 @@ def show_legend(self, ax, leg_elems=None): if self['legend']: loptions = copy.deepcopy(self['legend_options']) linewidth = loptions.pop('linewidth', 1.5) - title_font_size = loptions.pop('fontsize', 15) + title_font_size = loptions.get('fontsize', 15) leg = ax.legend(*leg_elems, **loptions) leg.get_frame().set_linewidth(linewidth) leg.get_title().set_fontsize(title_font_size) #legend 'Title' fontsize @@ -625,8 +625,8 @@ def truncate_colormap(cmap, minval=0.0, maxval=1.0, n=256): import matplotlib.colors as colors import numpy as np - new_cmap = colors.LinearSegmentedColormap.from_list( - 'trunc({n},{a:.2f},{b:.2f})'.format(n=cmap.name, a=minval, b=maxval), cmap(np.linspace(minval, maxval, n))) + new_cmap = colors.LinearSegmentedColormap.from_list(f'trunc({cmap.name},{minval:.2f},{maxval:.2f})', + cmap(np.linspace(minval, maxval, n))) return new_cmap diff --git a/masci_tools/vis/plot_methods.py b/masci_tools/vis/plot_methods.py index e56338833..a44a2677c 100644 --- a/masci_tools/vis/plot_methods.py +++ b/masci_tools/vis/plot_methods.py @@ -477,8 +477,10 @@ def multi_scatter_plot(xdata, res = ax.scatter(x, y=y, s=size, c=color, **plot_kw, **kwargs) if plot_kw.get('label', None) is not None and color is not None: - legend_elements.append(res.legend_elements(num=1)[0][0]) - legend_labels.append(plot_kw['label']) + if isinstance(color, (list, np.ndarray, pd.Series)): + if not isinstance(color[0], str): + legend_elements.append(res.legend_elements(num=1)[0][0]) + legend_labels.append(plot_kw['label']) if any(c is not None for c in color_data): legend_elements = (legend_elements, legend_labels) @@ -985,9 +987,9 @@ def multiaxis_scatterplot(xdata, ydata, *, axes_loc, - xlabel, - ylabel, - title, + xlabel='', + ylabel='', + title='', num_cols=1, num_rows=1, saveas='mscatterplot', @@ -1044,19 +1046,19 @@ def multiaxis_scatterplot(xdata, else: param_list[indx]['title'] = title[indx] - general_keys = set(plot_params['figure_kwargs']) | {'show', 'save_plots'} + general_keys = {'figure_kwargs', 'show', 'save_plots'} general_info = {key: val for key, val in kwargs.items() if key in general_keys} kwargs = {key: val for key, val in kwargs.items() if key not in general_keys} - plot_params.set_parameters(**general_info) #figsize is automatically scaled with the shape of the plot - plot_shape = (num_rows, num_cols) + plot_shape = (num_cols, num_rows) plot_params['figure_kwargs'] = { 'figsize': ([plot_shape[indx] * size for indx, size in enumerate(plot_params['figure_kwargs']['figsize'])]) } + plot_shape = tuple(reversed(plot_shape)) - plt.figure(**plot_params['figure_kwargs']) + fig = plt.figure(**plot_params['figure_kwargs']) axis = [] for indx, subplot_data in enumerate(zip(axes_loc, xdata, ydata, param_list)): @@ -1066,7 +1068,7 @@ def multiaxis_scatterplot(xdata, subplot_kwargs = copy.deepcopy(kwargs) subplot_kwargs.update(params) - ax = plt.subplot2grid(plot_shape, location, **subplot_kwargs.pop('axes_kwargs', {})) + ax = plt.subplot2grid(plot_shape, location, fig=fig, **subplot_kwargs.pop('axes_kwargs', {})) with NestedPlotParameters(plot_params): ax = multiple_scatterplots(x, y, axis=ax, **subplot_kwargs, save_plots=False, show=False) @@ -1195,7 +1197,7 @@ def plot_residuen(xdata, ydata = realdata - fitdata hist_kwargs = kwargs.pop('hist_kwargs', {}) - general_keys = set(plot_params['figure_kwargs']) | {'show', 'save_plots'} + general_keys = {'figure_kwargs', 'show', 'save_plots'} general_info = {key: val for key, val in kwargs.items() if key in general_keys} kwargs = {key: val for key, val in kwargs.items() if key not in general_keys} plot_params.set_parameters(**general_info) @@ -1359,8 +1361,8 @@ def plot_convergence_results_m(iterations, for en0, en1 in zip(total_energy[:-1], total_energy[1:]): total_energy_abs_diff.append(abs(en1 - en0)) total_energy_abs_diffs.append(total_energy_abs_diff) - plot_labels1.append('delta total energy {}'.format(i)) - plot_labels2.append('distance {}'.format(i)) + plot_labels1.append(f'delta total energy {i}') + plot_labels2.append(f'distance {i}') #saveas3 ='t_energy_convergence2' if 'plot_label' in kwargs: plot_label = plot_params.convert_to_complete_list(kwargs.pop('plot_label'), @@ -1473,7 +1475,7 @@ def plot_lattice_constant(scaling, plot_label='simulation data', plot_label_fit='fit results') - general_keys = set(plot_params['figure_kwargs']) | {'show', 'save_plots'} + general_keys = {'figure_kwargs', 'show', 'save_plots'} general_info = {key: val for key, val in kwargs.items() if key in general_keys} kwargs = {key: val for key, val in kwargs.items() if key not in general_keys} @@ -1778,6 +1780,7 @@ def plot_bands(kpath, saveas='bandstructure', markersize_min=0.5, markersize_scaling=5.0, + scale_color=True, **kwargs): """ Plot the provided data for a bandstrucuture (non spin-polarized). Can be used @@ -1795,6 +1798,7 @@ def plot_bands(kpath, and mark them on the x-axis with the given label :param markersize_min: minimum value used in scaling points for weight :param markersize_scaling: factor used in scaling points for weight + :param scale_color: bool, if True (default) the weight will be additionally shown via a colormapping All other Kwargs are passed on to the :py:func:`multi_scatter_plot()` call """ @@ -1810,7 +1814,6 @@ def plot_bands(kpath, xticklabels.append(label) xticks.append(pos) - color_data = None if size_data is not None: ylimits = (-15, 15) if 'limits' in kwargs: @@ -1821,12 +1824,14 @@ def plot_bands(kpath, if 'vmax' not in kwargs: kwargs['vmax'] = weight_max - color_data = copy.copy(size_data) + if scale_color: + kwargs['color_data'] = copy.copy(size_data) + plot_params.set_defaults(default_type='function', cmap='Blues') + if 'cmap' not in kwargs: + #Cut off the white end of the Blues/Reds colormap + plot_params.set_defaults(default_type='function', sub_colormap=(0.15, 1.0)) + size_data = (markersize_min + markersize_scaling * size_data / weight_max)**2 - plot_params.set_defaults(default_type='function', cmap='Blues') - if 'cmap' not in kwargs: - #Cut off the white end of the Blues/Reds colormap - plot_params.set_defaults(default_type='function', sub_colormap=(0.15, 1.0)) lines = {'vertical': xticks, 'horizontal': e_fermi} @@ -1837,13 +1842,13 @@ def plot_bands(kpath, xticks=xticks, xticklabels=xticklabels, color='k', + linewidth=0, line_options={'zorder': -1}, colorbar=False) ax = multi_scatter_plot(kpath, bands, size_data=size_data, - color_data=color_data, xlabel=xlabel, ylabel=ylabel, title=title, @@ -1868,6 +1873,7 @@ def plot_spinpol_bands(kpath, saveas='bandstructure', markersize_min=0.5, markersize_scaling=5.0, + scale_color=True, **kwargs): """ Plot the provided data for a bandstrucuture (spin-polarized). Can be used @@ -1888,6 +1894,7 @@ def plot_spinpol_bands(kpath, :param markersize_scaling: factor used in scaling points for weight :param show_spin_pol: bool, if True (default) the two different spin channles will be shown in blue and red by default + :param scale_color: bool, if True (default) the weight will be additionally shown via a colormapping All other Kwargs are passed on to the :py:func:`multi_scatter_plot()` call """ @@ -1895,10 +1902,11 @@ def plot_spinpol_bands(kpath, if special_kpoints is None: special_kpoints = {} - if size_data is None: - size_data = [None, None] - color_data = [None, None] - else: + if size_data is not None: + + if len(size_data) != 2: + raise ValueError('size_data has to be a list of length 2') + ylimits = (-15, 15) if 'limits' in kwargs: if 'y' in kwargs['limits']: @@ -1915,6 +1923,9 @@ def plot_spinpol_bands(kpath, color_data.append(copy.copy(data)) size_data[indx] = (markersize_min + markersize_scaling * data / weight_max)**2 + if scale_color: + kwargs['color_data'] = color_data + xticks = [] xticklabels = [] for label, pos in special_kpoints: @@ -1925,12 +1936,15 @@ def plot_spinpol_bands(kpath, lines = {'vertical': xticks, 'horizontal': e_fermi} + cmaps = None if show_spin_pol: color = ['blue', 'red'] - cmaps = ['Blues', 'Reds'] + if scale_color: + cmaps = ['Blues', 'Reds'] else: color = 'k' - cmaps = 'Blues' + if scale_color: + cmaps = 'Blues' limits = {'x': (min(kpath), max(kpath)), 'y': (-15, 15)} plot_params.set_defaults(default_type='function', @@ -1940,17 +1954,18 @@ def plot_spinpol_bands(kpath, xticklabels=xticklabels, color=color, cmap=cmaps, + linewidth=0, legend=True, line_options={'zorder': -1}, + zorder=[2, 1], colorbar=False) if 'cmap' not in kwargs: #Cut off the white end of the Blues/Reds colormap plot_params.set_defaults(default_type='function', sub_colormap=(0.15, 1.0)) - ax = multi_scatter_plot([kpath, kpath], [bands_dn, bands_up], + ax = multi_scatter_plot([kpath, kpath], [bands_up, bands_dn], size_data=size_data, - color_data=color_data, xlabel=xlabel, ylabel=ylabel, title=title, @@ -2012,9 +2027,9 @@ def plot_one_element_corelv(corelevel_dict, element, compound='', axis=None, sav elem = element xdata = xdata_all[0] ydata = ydata_all[0] - xlabel = '{} atomtype'.format(elem) + xlabel = f'{elem} atomtype' ylabel = 'energy in eV' - title = 'Element: {} from {} cl {}'.format(elem, compound, corelevels_names) + title = f'Element: {elem} from {compound} cl {corelevels_names}' #plotlabel ='corelevel shifts' #linetyp='o-' xmin = xdata[0] - 0.5 @@ -2060,11 +2075,11 @@ def plot_one_element_corelv(corelevel_dict, element, compound='', axis=None, sav def construct_corelevel_spectrum(coreleveldict, natom_typesdict, - exp_references={}, + exp_references=None, scale_to=-1, fwhm_g=0.6, fwhm_l=0.1, - energy_range=[None, None], + energy_range=None, xspec=None, energy_grid=0.2, peakfunction='voigt', @@ -2077,6 +2092,10 @@ def construct_corelevel_spectrum(coreleveldict, :returns: list: [xdata_spec, ydata_spec, ydata_single_all, xdata_all, ydata_all, xdatalabel] """ + + if energy_range is None: + energy_range = (None, None) + xdata_all = [] ydata_all = [] ydata_spec = [] @@ -2186,11 +2205,11 @@ def construct_corelevel_spectrum(coreleveldict, @ensure_plotter_consistency(plot_params) def plot_corelevel_spectra(coreleveldict, natom_typesdict, - exp_references={}, + exp_references=None, scale_to=-1, show_single=True, show_ref=True, - energy_range=(None, None), + energy_range=None, title='', fwhm_g=0.6, fwhm_l=0.1, @@ -2232,6 +2251,13 @@ def plot_corelevel_spectra(coreleveldict, """ #show_compound=True, , compound_info={} compound_info dict: dict that can be used to specify what component should be shown together compound_info = {'Be12Ti' : {'Be' : 4, 'Ti' : 1}, 'BeTi' : {'Be' : 1, 'Ti' : 1}} # TODO feature to make singles of different compounds a different color + + if energy_range is None: + energy_range = (None, None) + + if exp_references is None: + exp_references = {} + [xdata_spec, ydata_spec, ydata_single_all, xdata_all, ydata_all, xdatalabel] = construct_corelevel_spectrum(coreleveldict, natom_typesdict, @@ -2279,8 +2305,8 @@ def plot_corelevel_spectra(coreleveldict, kwargs['linestyle'] = '' if saveas is None: - saveas = 'XPS_theo_{}_{}'.format(fwhm_g, title) - saveas1 = 'XPS_theo_2_{}_{}'.format(fwhm_g, title) + saveas = f'XPS_theo_{fwhm_g}_{title}' + saveas1 = f'XPS_theo_2_{fwhm_g}_{title}' else: saveas1 = saveas[1] saveas = saveas[0] diff --git a/publish_to_pypi.sh.enc b/publish_to_pypi.sh.enc deleted file mode 100644 index a2af6a59d..000000000 Binary files a/publish_to_pypi.sh.enc and /dev/null differ diff --git a/pyproject.toml b/pyproject.toml index 6776b311b..ef3d325fd 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,7 +3,7 @@ requires = ["setuptools", "wheel"] [tool.poetry] name = "masci_tools" -version = "0.4.7" +version = "0.4.8" description = "Tools for Materials science. Vis contains wrapers of matplotlib functionality to visualalize common material science data. Plus wrapers of visualisation for aiida-fleur workflow nodes" readme = "README.md" authors = ["Jens Bröder ", diff --git a/setup.py b/setup.py index 69436b0a2..8c2d79ff8 100644 --- a/setup.py +++ b/setup.py @@ -9,6 +9,7 @@ # read the contents of your README file from os import path + this_directory = path.abspath(path.dirname(__file__)) with io.open(path.join(this_directory, 'README.md'), encoding='utf8') as f: long_description = f.read() @@ -16,7 +17,7 @@ if __name__ == '__main__': setup( name='masci_tools', - version='0.4.7', + version='0.4.8', description='Tools for Materials science. Vis contains wrappers of matplotlib functionality to visualize common material science data. Plus wrappers of visualisation for aiida-fleur workflow nodes', # add long_description from readme.md: long_description = long_description, # add contents of README.md @@ -46,6 +47,7 @@ 'matplotlib', 'h5py', 'pandas', + 'ase', 'bump2version', 'future', 'lxml>=4.5', @@ -64,7 +66,7 @@ ], 'docs': [ 'Sphinx', - 'docutils<0.17', + 'docutils', 'sphinx_rtd_theme' ], 'testing': [ diff --git a/masci_tools/tests/codecov.yml b/tests/codecov.yml similarity index 100% rename from masci_tools/tests/codecov.yml rename to tests/codecov.yml diff --git a/tests/conftest.py b/tests/conftest.py new file mode 100644 index 000000000..f07a8296f --- /dev/null +++ b/tests/conftest.py @@ -0,0 +1,138 @@ +# -*- coding: utf-8 -*- +""" +Configurations for masci_tools tests +""" +import pytest + + +@pytest.fixture +def load_inpxml(): + """Returns the etree and schema_dict generator""" + + def _load_inpxml(path): + import masci_tools.io.io_fleurxml as fleur_io + with open(path, 'r') as inpxmlfile: + return fleur_io.load_inpxml(inpxmlfile) + + return _load_inpxml + + +@pytest.fixture +def load_outxml(): + """Returns the etree and schema_dict generator""" + + def _load_outxml(path): + import masci_tools.io.io_fleurxml as fleur_io + with open(path, 'r') as outxmlfile: + return fleur_io.load_outxml(outxmlfile) + + return _load_outxml + + +@pytest.fixture +def clean_parser_log(): + """Clean parser logs for consistent testing""" + + def _clean_parser_log(info_dict): + + clean_dict = {} + clean_dict['parser_info'] = info_dict.pop('parser_info', []) + clean_dict['parser_warnings'] = info_dict.pop('parser_warnings', []) + clean_dict['parser_errors'] = info_dict.pop('parser_errors', []) + + return clean_dict + + return _clean_parser_log + + +@pytest.fixture(scope='session', autouse=True) +def disable_parser_tracebacks(): + """Disable logging of tracebacks in parser logs Thanks to + https://stackoverflow.com/questions/54605699/python-logging-disable-stack-trace""" + import logging + + class TracebackInfoFilter(logging.Filter): + """Clear or restore the exception on log records""" + + def filter(self, record): + record._exc_info_hidden, record.exc_info = record.exc_info, None + # clear the exception traceback text cache, if created. + record.exc_text = None + return True + + inp_logger = logging.getLogger('masci_tools.io.parsers.fleur.fleur_inpxml_parser') + out_logger = logging.getLogger('masci_tools.io.parsers.fleur.fleur_outxml_parser') + + traceback_filter = TracebackInfoFilter() + inp_logger.addFilter(traceback_filter) + out_logger.addFilter(traceback_filter) + + yield #Now all tests run + + inp_logger.removeFilter(traceback_filter) + out_logger.removeFilter(traceback_filter) + + +@pytest.fixture(scope='function', name='clean_bokeh_json') +def fixture_clean_bokeh_json(): + """ + Make the dict form the produced json data + suitable for data_regression + + - remove any reference to ids + - sort lists after types and given attributes for reproducible order + + :param data: dict with the json data produced for the bokeh figure + """ + + def _clean_bokeh_json(data): + """ + Make the dict form the produced json data + suitable for data_regression + + - remove any reference to ids + - sort lists after types and given attributes for reproducible order + + :param data: dict with the json data produced for the bokeh figure + """ + + for key, val in list(data.items()): + if key in ('id', 'root_ids'): + del data[key] + elif isinstance(val, dict): + data[key] = _clean_bokeh_json(val) + elif isinstance(val, list): + for index, entry in enumerate(val): + if isinstance(entry, dict): + val[index] = _clean_bokeh_json(entry) + if all(isinstance(x, dict) for x in val): + data[key] = sorted(val, key=lambda x: (x['type'], *x.get('attributes', {}).items())) + else: + data[key] = val + + return data + + return _clean_bokeh_json + + +@pytest.fixture(scope='function') +def check_bokeh_plot(data_regression, clean_bokeh_json): + current_bokeh_version = '1.4.0' #For now we only test bokeh plots if the right version is available + + try: + import bokeh + test_bokeh = current_bokeh_version == bokeh.__version__ + except ImportError: + test_bokeh = False + + def _regression_bokeh_plot(bokeh_fig): + if not test_bokeh: + pytest.skip( + f'Bokeh regression tests are skipped (Only executed if bokeh {current_bokeh_version} is installed') + from bokeh.io import curdoc + + curdoc().clear() + curdoc().add_root(bokeh_fig) + data_regression.check(clean_bokeh_json(curdoc().to_json())) + + return _regression_bokeh_plot diff --git a/masci_tools/tests/files/cf_calculation/CFdata.hdf b/tests/files/cf_calculation/CFdata.hdf similarity index 100% rename from masci_tools/tests/files/cf_calculation/CFdata.hdf rename to tests/files/cf_calculation/CFdata.hdf diff --git a/masci_tools/tests/files/cf_calculation/Nd.dat b/tests/files/cf_calculation/Nd.dat similarity index 100% rename from masci_tools/tests/files/cf_calculation/Nd.dat rename to tests/files/cf_calculation/Nd.dat diff --git a/masci_tools/tests/files/cf_calculation/VKS.2.0.dat b/tests/files/cf_calculation/VKS.2.0.dat similarity index 100% rename from masci_tools/tests/files/cf_calculation/VKS.2.0.dat rename to tests/files/cf_calculation/VKS.2.0.dat diff --git a/masci_tools/tests/files/cf_calculation/VKS.4.0.dat b/tests/files/cf_calculation/VKS.4.0.dat similarity index 100% rename from masci_tools/tests/files/cf_calculation/VKS.4.0.dat rename to tests/files/cf_calculation/VKS.4.0.dat diff --git a/masci_tools/tests/files/cf_calculation/VKS.6.0.dat b/tests/files/cf_calculation/VKS.6.0.dat similarity index 100% rename from masci_tools/tests/files/cf_calculation/VKS.6.0.dat rename to tests/files/cf_calculation/VKS.6.0.dat diff --git a/masci_tools/tests/files/cf_calculation/cf_calculation.png b/tests/files/cf_calculation/cf_calculation.png similarity index 100% rename from masci_tools/tests/files/cf_calculation/cf_calculation.png rename to tests/files/cf_calculation/cf_calculation.png diff --git a/masci_tools/tests/files/cf_calculation/cf_potential.png b/tests/files/cf_calculation/cf_potential.png similarity index 100% rename from masci_tools/tests/files/cf_calculation/cf_potential.png rename to tests/files/cf_calculation/cf_potential.png diff --git a/masci_tools/tests/files/fleur/Max-R5/Bi2Te3XML/files/inp.xml b/tests/files/fleur/Max-R5/Bi2Te3XML/files/inp.xml similarity index 100% rename from masci_tools/tests/files/fleur/Max-R5/Bi2Te3XML/files/inp.xml rename to tests/files/fleur/Max-R5/Bi2Te3XML/files/inp.xml diff --git a/masci_tools/tests/files/fleur/Max-R5/CoHybridPBE0/files/inp.xml b/tests/files/fleur/Max-R5/CoHybridPBE0/files/inp.xml similarity index 100% rename from masci_tools/tests/files/fleur/Max-R5/CoHybridPBE0/files/inp.xml rename to tests/files/fleur/Max-R5/CoHybridPBE0/files/inp.xml diff --git a/masci_tools/tests/files/fleur/Max-R5/CoMCDXML/files/inp.xml b/tests/files/fleur/Max-R5/CoMCDXML/files/inp.xml similarity index 100% rename from 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to tests/files/voronoi/atominfo.txt diff --git a/masci_tools/tests/files/voronoi/inputcard b/tests/files/voronoi/inputcard similarity index 100% rename from masci_tools/tests/files/voronoi/inputcard rename to tests/files/voronoi/inputcard diff --git a/masci_tools/tests/files/voronoi/out_voronoi b/tests/files/voronoi/out_voronoi similarity index 100% rename from masci_tools/tests/files/voronoi/out_voronoi rename to tests/files/voronoi/out_voronoi diff --git a/masci_tools/tests/files/voronoi/output.pot b/tests/files/voronoi/output.pot similarity index 100% rename from masci_tools/tests/files/voronoi/output.pot rename to tests/files/voronoi/output.pot diff --git a/masci_tools/tests/files/voronoi/radii.dat b/tests/files/voronoi/radii.dat similarity index 100% rename from masci_tools/tests/files/voronoi/radii.dat rename to tests/files/voronoi/radii.dat diff --git a/masci_tools/tests/files/voronoi/shapefun b/tests/files/voronoi/shapefun similarity index 100% rename from masci_tools/tests/files/voronoi/shapefun rename to tests/files/voronoi/shapefun diff --git a/masci_tools/tests/files/voronoi/test.png b/tests/files/voronoi/test.png similarity index 100% rename from masci_tools/tests/files/voronoi/test.png rename to tests/files/voronoi/test.png diff --git a/masci_tools/tests/files/voronoi/vertices.dat b/tests/files/voronoi/vertices.dat similarity index 100% rename from masci_tools/tests/files/voronoi/vertices.dat rename to tests/files/voronoi/vertices.dat diff --git a/tests/run_all.sh b/tests/run_all.sh new file mode 100755 index 000000000..36aa4d965 --- /dev/null +++ b/tests/run_all.sh @@ -0,0 +1,2 @@ +#!/usr/bin/env sh +pytest -v --cov-report=term-missing --cov=masci_tools --cov=./ --mpl diff --git a/tests/run_all_cov.sh b/tests/run_all_cov.sh new file mode 100755 index 000000000..b6524ab0a --- /dev/null +++ b/tests/run_all_cov.sh @@ -0,0 +1,2 @@ +#!/usr/bin/env sh +pytest --cov-report=xml --cov=masci_tools --cov=./ --mpl diff --git a/tests/run_all_covhtml.sh b/tests/run_all_covhtml.sh new file mode 100755 index 000000000..25cd6448f --- /dev/null +++ b/tests/run_all_covhtml.sh @@ -0,0 +1,2 @@ +#!/usr/bin/env sh +pytest -v --cov-report=html --cov=masci_tools --cov=./ --mpl diff --git a/tests/test_bokeh_plots.py b/tests/test_bokeh_plots.py new file mode 100644 index 000000000..6f4823183 --- /dev/null +++ b/tests/test_bokeh_plots.py @@ -0,0 +1,24 @@ +# -*- coding: utf-8 -*- +""" +Tests of the bokeh visualization. Since the concrete visualization is difficult +to test we check the content of the underlying json for correctness +""" +import numpy as np +import pandas as pd + + +class TestBokehScatter: #pylint: disable=missing-class-docstring + + def test_default(self, check_bokeh_plot): + """ + Test with default values + """ + from masci_tools.vis.bokeh_plots import bokeh_scatter + x = np.linspace(-10, 10, 100) + y = x**2 + + source = pd.DataFrame(data={'x': x, 'y': y}) + + p = bokeh_scatter(source, show=False) + + check_bokeh_plot(p) diff --git a/masci_tools/tests/test_bokeh_plots/test_default.yml b/tests/test_bokeh_plots/test_default.yml similarity index 100% rename from masci_tools/tests/test_bokeh_plots/test_default.yml rename to tests/test_bokeh_plots/test_default.yml diff --git a/masci_tools/tests/test_case_insensitive_dict.py b/tests/test_case_insensitive_dict.py similarity index 100% rename from masci_tools/tests/test_case_insensitive_dict.py rename to tests/test_case_insensitive_dict.py diff --git a/masci_tools/tests/test_case_insensitive_frozenset.py b/tests/test_case_insensitive_frozenset.py similarity index 100% rename from masci_tools/tests/test_case_insensitive_frozenset.py rename to tests/test_case_insensitive_frozenset.py diff --git a/masci_tools/tests/test_cf_calculation.py b/tests/test_cf_calculation.py similarity index 99% rename from masci_tools/tests/test_cf_calculation.py rename to tests/test_cf_calculation.py index cd30bc790..cb686fe05 100644 --- a/masci_tools/tests/test_cf_calculation.py +++ b/tests/test_cf_calculation.py @@ -3,6 +3,7 @@ Tests of the crystal field calculations """ import matplotlib + matplotlib.use('Agg') import matplotlib.pyplot as plt import pytest diff --git a/masci_tools/tests/test_common_functions.py b/tests/test_common_functions.py similarity index 100% rename from masci_tools/tests/test_common_functions.py rename to tests/test_common_functions.py diff --git a/masci_tools/tests/test_fleur_calculate_expression.py b/tests/test_fleur_calculate_expression.py similarity index 100% rename from masci_tools/tests/test_fleur_calculate_expression.py rename to tests/test_fleur_calculate_expression.py diff --git a/masci_tools/tests/test_fleur_inpxml_parser.py b/tests/test_fleur_inpxml_parser.py similarity index 100% rename from masci_tools/tests/test_fleur_inpxml_parser.py rename to tests/test_fleur_inpxml_parser.py diff --git a/masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_newer_version.yml b/tests/test_fleur_inpxml_parser/test_inpxml_newer_version.yml similarity index 98% rename from masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_newer_version.yml rename to tests/test_fleur_inpxml_parser/test_inpxml_newer_version.yml index 4422e7814..44ffe4e22 100644 --- a/masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_newer_version.yml +++ b/tests/test_fleur_inpxml_parser/test_inpxml_newer_version.yml @@ -250,8 +250,12 @@ input_dict: fleurInputVersion: '0.36' forceTheorem: spinSpiralDispersion: - - 0.0 0.0 0.0 - - 0.2 0.0 0.0 + - - 0.0 + - 0.0 + - 0.0 + - - 0.2 + - 0.0 + - 0.0 output: band: false chargeDensitySlicing: diff --git a/masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml b/tests/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml similarity index 98% rename from masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml rename to tests/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml index ac446664a..cf9df265d 100644 --- a/masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml +++ b/tests/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml @@ -249,8 +249,12 @@ comment: A Fleur input generator calculation with aiida fleurInputVersion: '0.34' forceTheorem: spinSpiralDispersion: - - 0.0 0.0 0.0 - - 0.2 0.0 0.0 + - - 0.0 + - 0.0 + - 0.0 + - - 0.2 + - 0.0 + - 0.0 output: band: false chargeDensitySlicing: diff --git a/masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml b/tests/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml similarity index 98% rename from masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml rename to tests/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml index 5d87833d2..2986e803f 100644 --- a/masci_tools/tests/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml +++ b/tests/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml @@ -250,8 +250,12 @@ input_dict: fleurInputVersion: '0.33' forceTheorem: spinSpiralDispersion: - - 0.0 0.0 0.0 - - 0.2 0.0 0.0 + - - 0.0 + - 0.0 + - 0.0 + - - 0.2 + - 0.0 + - 0.0 output: band: false chargeDensitySlicing: diff --git a/masci_tools/tests/test_fleur_outxml_conversions.py b/tests/test_fleur_outxml_conversions.py similarity index 100% rename from masci_tools/tests/test_fleur_outxml_conversions.py rename to tests/test_fleur_outxml_conversions.py diff --git a/masci_tools/tests/test_fleur_outxml_parser.py b/tests/test_fleur_outxml_parser.py similarity index 97% rename from masci_tools/tests/test_fleur_outxml_parser.py rename to tests/test_fleur_outxml_parser.py index 70a3dd123..cd0e77db7 100644 --- a/masci_tools/tests/test_fleur_outxml_parser.py +++ b/tests/test_fleur_outxml_parser.py @@ -495,3 +495,17 @@ def test_outxml_force(data_regression): data_regression.check({ 'output_dict': out_dict, }) + + +def test_outxml_plot(data_regression): + """ + Test the outxml_parser for a forcetheorem calculation + """ + + OUTXML_FILEPATH = os.path.join(outxmlfilefolder_valid[0], 'SiFilmSlicePlotXML/files/out.xml') + + out_dict = outxml_parser(OUTXML_FILEPATH) + + data_regression.check({ + 'output_dict': out_dict, + }) diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_add_tasks_append.yml b/tests/test_fleur_outxml_parser/test_outxml_add_tasks_append.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_add_tasks_append.yml rename to tests/test_fleur_outxml_parser/test_outxml_add_tasks_append.yml index 2d10a63f1..3ec6c5070 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_add_tasks_append.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_add_tasks_append.yml @@ -25,10 +25,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_add_tasks_overwrite.yml b/tests/test_fleur_outxml_parser/test_outxml_add_tasks_overwrite.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_add_tasks_overwrite.yml rename to tests/test_fleur_outxml_parser/test_outxml_add_tasks_overwrite.yml index e9415620e..b2e58dbfe 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_add_tasks_overwrite.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_add_tasks_overwrite.yml @@ -24,10 +24,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_allattribs.yml b/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_allattribs.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_allattribs.yml rename to tests/test_fleur_outxml_parser/test_outxml_additional_tasks_allattribs.yml index 41752544b..b086d47f6 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_allattribs.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_allattribs.yml @@ -32,10 +32,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_simple.yml b/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_simple.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_simple.yml rename to tests/test_fleur_outxml_parser/test_outxml_additional_tasks_simple.yml index c055b778a..92304b1e5 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_simple.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_additional_tasks_simple.yml @@ -26,10 +26,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_alliter.yml b/tests/test_fleur_outxml_parser/test_outxml_alliter.yml similarity index 97% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_alliter.yml rename to tests/test_fleur_outxml_parser/test_outxml_alliter.yml index 00bfe2e81..e526b1af0 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_alliter.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_alliter.yml @@ -73,10 +73,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_broken.yml b/tests/test_fleur_outxml_parser/test_outxml_broken.yml similarity index 92% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_broken.yml rename to tests/test_fleur_outxml_parser/test_outxml_broken.yml index 3bc6a1202..081598109 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_broken.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_broken.yml @@ -27,10 +27,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: false gmax: 10.2 @@ -85,8 +88,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': True, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' - The last parsed iteration is 2 parser_warnings: - The out.xml file is broken I try to repair it. diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_broken_firstiter.yml b/tests/test_fleur_outxml_parser/test_outxml_broken_firstiter.yml similarity index 95% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_broken_firstiter.yml rename to tests/test_fleur_outxml_parser/test_outxml_broken_firstiter.yml index 22052909c..27c582269 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_broken_firstiter.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_broken_firstiter.yml @@ -25,10 +25,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: false gmax: 10.2 @@ -70,8 +73,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': True, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' - The last parsed iteration is 1 parser_warnings: - The out.xml file is broken I try to repair it. diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_differing_versions.yml b/tests/test_fleur_outxml_parser/test_outxml_differing_versions.yml similarity index 92% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_differing_versions.yml rename to tests/test_fleur_outxml_parser/test_outxml_differing_versions.yml index e1b6f2bbb..13b3012cf 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_differing_versions.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_differing_versions.yml @@ -27,10 +27,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: true gmax: 10.2 @@ -95,6 +98,6 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': True, ''soc'': True, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' parser_warnings: [] diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_empty_out.yml b/tests/test_fleur_outxml_parser/test_outxml_empty_out.yml similarity index 100% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_empty_out.yml rename to tests/test_fleur_outxml_parser/test_outxml_empty_out.yml diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_firstiter.yml b/tests/test_fleur_outxml_parser/test_outxml_firstiter.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_firstiter.yml rename to tests/test_fleur_outxml_parser/test_outxml_firstiter.yml index 15b1fc140..7bebb7f97 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_firstiter.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_firstiter.yml @@ -25,10 +25,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_force.yml b/tests/test_fleur_outxml_parser/test_outxml_force.yml similarity index 94% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_force.yml rename to tests/test_fleur_outxml_parser/test_outxml_force.yml index f5787bf57..5ab56a62e 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_force.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_force.yml @@ -12,10 +12,13 @@ output_dict: dos: false film: true force_theorem: true + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: false gmax: 10.0 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_garbage_values.yml b/tests/test_fleur_outxml_parser/test_outxml_garbage_values.yml similarity index 87% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_garbage_values.yml rename to tests/test_fleur_outxml_parser/test_outxml_garbage_values.yml index b62cb864e..90b25596d 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_garbage_values.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_garbage_values.yml @@ -9,8 +9,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': False, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''tetra''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''tetra'', ''greensf'': True, ''ldahia'': False}' parser_warnings: - "Output file does not validate against the schema: \nLine 591: Element 'FermiEnergy',\ \ attribute 'value': 'NAN' is not a valid value of the atomic type 'xs:double'.\ diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_indexiter.yml b/tests/test_fleur_outxml_parser/test_outxml_indexiter.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_indexiter.yml rename to tests/test_fleur_outxml_parser/test_outxml_indexiter.yml index 2ba9a13ac..6df770f0e 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_indexiter.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_indexiter.yml @@ -25,10 +25,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_lastiter.yml b/tests/test_fleur_outxml_parser/test_outxml_lastiter.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_lastiter.yml rename to tests/test_fleur_outxml_parser/test_outxml_lastiter.yml index e4cbd3f99..30f4812de 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_lastiter.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_lastiter.yml @@ -25,10 +25,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_ldaurelax.yml b/tests/test_fleur_outxml_parser/test_outxml_ldaurelax.yml similarity index 98% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_ldaurelax.yml rename to tests/test_fleur_outxml_parser/test_outxml_ldaurelax.yml index cb1050ec4..84465260a 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_ldaurelax.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_ldaurelax.yml @@ -58,10 +58,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: true noco: false + plot: false relax: true soc: false force_atoms: diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_magnetic.yml b/tests/test_fleur_outxml_parser/test_outxml_magnetic.yml similarity index 98% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_magnetic.yml rename to tests/test_fleur_outxml_parser/test_outxml_magnetic.yml index 31994150e..dd70f7efb 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_magnetic.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_magnetic.yml @@ -61,10 +61,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: false gmax: 10.2 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_max3_1compatibility.yml b/tests/test_fleur_outxml_parser/test_outxml_max3_1compatibility.yml similarity index 97% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_max3_1compatibility.yml rename to tests/test_fleur_outxml_parser/test_outxml_max3_1compatibility.yml index 23aa76084..e1d96d2ea 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_max3_1compatibility.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_max3_1compatibility.yml @@ -205,15 +205,18 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: true - gmax: '10.20000000' + gmax: 10.2 input_file_version: '0.30' - kmax: '3.40000000' + kmax: 3.4 magnetic_moments: - - 1.9133653688 - 1.9134157142 @@ -714,8 +717,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': True, ''soc'': True, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' parser_warnings: - Ignoring '0.27' outputVersion for MaX3.1 release - "Output file does not validate against the schema: \nLine 16: Element 'inputData':\ @@ -725,3 +728,6 @@ warnings: \ \nLine 85: Element 'kPointList', attribute 'posScale': The attribute 'posScale'\ \ is not allowed. \nLine 91: Element 'spinDependentCharge': This element is not\ \ expected. \n" + - 'Could not convert ''F''. The following errors occurred:' + - ' invalid literal for int() with base 10: ''F''' + - 'Failed to evaluate attribute iplot, Got value: [''F'']' diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_max4compatibility.yml b/tests/test_fleur_outxml_parser/test_outxml_max4compatibility.yml similarity index 95% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_max4compatibility.yml rename to tests/test_fleur_outxml_parser/test_outxml_max4compatibility.yml index a9539ee44..739523650 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_max4compatibility.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_max4compatibility.yml @@ -121,15 +121,18 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: true noco: false + plot: false relax: false soc: false - gmax: '10.80000000' + gmax: 10.8 input_file_version: '0.31' - kmax: '3.60000000' + kmax: 3.6 ldau_info: As-2/33: d: @@ -257,8 +260,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 1, ''noco'': False, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': True, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': True, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' parser_warnings: - Ignoring '0.27' outputVersion for MaX4.0 release - "Output file does not validate against the schema: \nLine 17: Element 'inputData':\ diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_max5_0_compatibility.yml b/tests/test_fleur_outxml_parser/test_outxml_max5_0_compatibility.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_max5_0_compatibility.yml rename to tests/test_fleur_outxml_parser/test_outxml_max5_0_compatibility.yml index 444a73e6c..25de44fae 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_max5_0_compatibility.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_max5_0_compatibility.yml @@ -121,10 +121,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: true noco: false + plot: false relax: false soc: false gmax: 10.8 @@ -270,8 +273,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 1, ''noco'': False, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': True, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': True, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' parser_warnings: - Ignoring '0.27' outputVersion for MaX5.0 release - "Output file does not validate against the schema: \nLine 131: Element 'kPointList',\ diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_minimal_mode.yml b/tests/test_fleur_outxml_parser/test_outxml_minimal_mode.yml similarity index 96% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_minimal_mode.yml rename to tests/test_fleur_outxml_parser/test_outxml_minimal_mode.yml index 25bb2c4f3..f0060d76e 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_minimal_mode.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_minimal_mode.yml @@ -36,10 +36,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 1 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 11.1 diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_newer_version.yml b/tests/test_fleur_outxml_parser/test_outxml_newer_version.yml similarity index 92% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_newer_version.yml rename to tests/test_fleur_outxml_parser/test_outxml_newer_version.yml index f57bc6c75..1a8cca7e5 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_newer_version.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_newer_version.yml @@ -27,10 +27,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: false gmax: 10.2 @@ -85,8 +88,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': True, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' parser_warnings: - No Output Schema available for version '0.36'; falling back to '0.34' - No Input Schema available for version '0.36'; falling back to '0.34' diff --git a/tests/test_fleur_outxml_parser/test_outxml_plot.yml b/tests/test_fleur_outxml_parser/test_outxml_plot.yml new file mode 100644 index 000000000..b29ddce9a --- /dev/null +++ b/tests/test_fleur_outxml_parser/test_outxml_plot.yml @@ -0,0 +1,40 @@ +output_dict: + creator_name: fleur 32 + creator_target_architecture: GEN + end_date: + date: 2020/12/10 + time: '16:53:14' + film: true + fleur_modes: + band: false + bz_integration: hist + cf_coeff: false + dos: false + film: true + force_theorem: false + greensf: false + gw: false + jspin: 1 + ldahia: false + ldau: false + noco: false + plot: true + relax: false + soc: false + gmax: 11.0 + input_file_version: '0.34' + kmax: 3.6 + number_of_atom_types: 3 + number_of_atoms: 6 + number_of_iterations: 1 + number_of_kpoints: 3 + number_of_species: 1 + number_of_spin_components: 1 + number_of_symmetries: 12 + output_file_version: '0.34' + start_date: + date: 2020/12/10 + time: '16:53:13' + title: Si (111) film 6 layers + walltime: 1 + walltime_units: seconds diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_pre_max3_1compatibility.yml b/tests/test_fleur_outxml_parser/test_outxml_pre_max3_1compatibility.yml similarity index 95% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_pre_max3_1compatibility.yml rename to tests/test_fleur_outxml_parser/test_outxml_pre_max3_1compatibility.yml index accd95989..83c5b8ef6 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_pre_max3_1compatibility.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_pre_max3_1compatibility.yml @@ -61,15 +61,18 @@ output_dict: dos: false film: false force_theorem: false + greensf: false gw: false jspin: 2 + ldahia: false ldau: false noco: true + plot: false relax: false soc: false - gmax: '10.17596029' + gmax: 10.17596029 input_file_version: '0.29' - kmax: '3.40000000' + kmax: 3.4 magnetic_moments: - - 1.9158091539 - 1.9159592226 @@ -158,8 +161,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': True, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''hist''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''hist'', ''greensf'': False, ''ldahia'': False}' parser_warnings: - Found version before MaX3.1 release falling back to file version '0.29' - "Output file does not validate against the schema: \nLine 14: Element 'inputData':\ diff --git a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_validation_errors.yml b/tests/test_fleur_outxml_parser/test_outxml_validation_errors.yml similarity index 92% rename from masci_tools/tests/test_fleur_outxml_parser/test_outxml_validation_errors.yml rename to tests/test_fleur_outxml_parser/test_outxml_validation_errors.yml index 540515b90..0226d9c91 100644 --- a/masci_tools/tests/test_fleur_outxml_parser/test_outxml_validation_errors.yml +++ b/tests/test_fleur_outxml_parser/test_outxml_validation_errors.yml @@ -25,10 +25,13 @@ output_dict: dos: false film: false force_theorem: false + greensf: true gw: false jspin: 2 + ldahia: false ldau: false noco: false + plot: false relax: false soc: false gmax: 10.0 @@ -77,8 +80,8 @@ warnings: ''Ry'': 0.5}' - 'The following Fleur modes were found: {''jspin'': 2, ''noco'': False, ''soc'': False, ''relax'': False, ''gw'': False, ''force_theorem'': False, ''cf_coeff'': - False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': False, ''bz_integration'': - ''tetra''}' + False, ''plot'': False, ''film'': False, ''ldau'': False, ''dos'': False, ''band'': + False, ''bz_integration'': ''tetra'', ''greensf'': True, ''ldahia'': False}' parser_warnings: - "Output file does not validate against the schema: \nLine 346: Element 'kPointList',\ \ attribute 'weightSc': The attribute 'weightSc' is not allowed. \nLine 346: Element\ diff --git a/tests/test_fleur_vis.py b/tests/test_fleur_vis.py new file mode 100644 index 000000000..168d49541 --- /dev/null +++ b/tests/test_fleur_vis.py @@ -0,0 +1,202 @@ +# -*- coding: utf-8 -*- +""" +Test of the DOS/bandstructure visualizations +""" +import os +import pytest +from matplotlib.pyplot import gcf + +CURRENT_DIR = os.path.dirname(os.path.abspath(__file__)) +HDFTEST_DIR = os.path.join(CURRENT_DIR, 'files/hdf5_reader') + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='bands_defaults.png') +def test_plot_bands_defaults_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, markersize=30) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='bands_weighted_non_spinpol.png') +def test_plot_bands_weighted_non_spinpol_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, weight='MT:1d') + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='bands_defaults_spinpol.png') +def test_plot_bands_spinpol_defaults_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, markersize=30) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='bands_weighted_spinpol.png') +def test_plot_bands_weighted_spinpol_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, weight='MT:1d') + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='bands_spinpol_hide.png') +def test_plot_bands_spinpol_no_spinpol_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, markersize=30, spinpol=False) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='bands_only_spin.png') +def test_plot_bands_spinpol_only_spin_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, markersize=30, only_spin='up') + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='dos_defaults.png') +def test_plot_dos_defaults_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurDOS + from masci_tools.vis.fleur import plot_fleur_dos + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_dos.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + + gcf().clear() + + plot_fleur_dos(data, attributes, show=False) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='spinpol_dos_defaults.png') +def test_plot_spinpol_dos_defaults_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurDOS + from masci_tools.vis.fleur import plot_fleur_dos + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_dos.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + + gcf().clear() + + plot_fleur_dos(data, attributes, show=False) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='dos_selection.png') +def test_plot_dos_selection_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurDOS + from masci_tools.vis.fleur import plot_fleur_dos + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_dos.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + + gcf().clear() + + plot_fleur_dos(data, + attributes, + show=False, + show_total=False, + show_interstitial=False, + show_atoms=1, + show_lresolved=2, + plot_keys='MT:1p') + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir='files/fleur_vis/', filename='bands_character.png') +def test_plot_bands_characterize_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands_characterize + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands_characterize(data, + attributes, ['MT:1s', 'MT:1p', 'MT:1d', 'MT:1f'], + ['darkblue', 'darkred', 'darkgreen', 'darkorange'], + show=False, + markersize=30, + only_spin='up') + + return gcf() diff --git a/masci_tools/tests/test_fleurxmlmodifier.py b/tests/test_fleurxmlmodifier.py similarity index 100% rename from masci_tools/tests/test_fleurxmlmodifier.py rename to tests/test_fleurxmlmodifier.py diff --git a/masci_tools/tests/test_hdf5_reader.py b/tests/test_hdf5_reader.py similarity index 82% rename from masci_tools/tests/test_hdf5_reader.py rename to tests/test_hdf5_reader.py index 3a3da611e..dc0b812b6 100644 --- a/masci_tools/tests/test_hdf5_reader.py +++ b/tests/test_hdf5_reader.py @@ -24,6 +24,21 @@ def test_hdf5_reader_bands(data_regression): data_regression.check({'datasets': convert_to_pystd(data), 'attributes': convert_to_pystd(attrs)}) +def test_hdf5_reader_spinpol_bands(data_regression): + """ + Tests of the bands recipe + """ + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as reader: + data, attrs = reader.read(recipe=FleurBands) + + data_regression.check({'datasets': convert_to_pystd(data), 'attributes': convert_to_pystd(attrs)}) + + def test_hdf5_reader_dos(data_regression): """ Tests of the dos recipe (also pass opened file handle) diff --git a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_bands.yml b/tests/test_hdf5_reader/test_hdf5_reader_bands.yml similarity index 99% rename from masci_tools/tests/test_hdf5_reader/test_hdf5_reader_bands.yml rename to tests/test_hdf5_reader/test_hdf5_reader_bands.yml index c97732b44..d1ea3690f 100644 --- a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_bands.yml +++ b/tests/test_hdf5_reader/test_hdf5_reader_bands.yml @@ -23,6 +23,7 @@ attributes: - 0.0 - 3.49558590138156 fermi_energy: 0.0 + group_name: Local kpoints: - - 0.0 - 0.0 diff --git a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_dos.yml b/tests/test_hdf5_reader/test_hdf5_reader_dos.yml similarity index 99% rename from masci_tools/tests/test_hdf5_reader/test_hdf5_reader_dos.yml rename to tests/test_hdf5_reader/test_hdf5_reader_dos.yml index 90e94d4cd..923978ae0 100644 --- a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_dos.yml +++ b/tests/test_hdf5_reader/test_hdf5_reader_dos.yml @@ -5,8 +5,8 @@ attributes: atoms_groups: - 1 - 2 - dos_group: Local fermi_energy: 0.4239195362843491 + group_name: Local n_types: 2 spins: 1 datasets: diff --git a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_jdos.yml b/tests/test_hdf5_reader/test_hdf5_reader_jdos.yml similarity index 99% rename from masci_tools/tests/test_hdf5_reader/test_hdf5_reader_jdos.yml rename to tests/test_hdf5_reader/test_hdf5_reader_jdos.yml index f7e133617..2635ca0a1 100644 --- a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_jdos.yml +++ b/tests/test_hdf5_reader/test_hdf5_reader_jdos.yml @@ -3,8 +3,8 @@ attributes: - Sm atoms_groups: - 1 - dos_group: jDOS fermi_energy: -0.08601086958086933 + group_name: jDOS n_types: 1 spins: 2 datasets: diff --git a/tests/test_hdf5_reader/test_hdf5_reader_spinpol_bands.yml b/tests/test_hdf5_reader/test_hdf5_reader_spinpol_bands.yml new file mode 100644 index 000000000..bdf54d513 --- /dev/null +++ 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4.134138543687261 + - 4.134138543687261 + - 4.134138543687261 + - 4.134138543687261 diff --git a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_spinpol_dos.yml b/tests/test_hdf5_reader/test_hdf5_reader_spinpol_dos.yml similarity index 99% rename from masci_tools/tests/test_hdf5_reader/test_hdf5_reader_spinpol_dos.yml rename to tests/test_hdf5_reader/test_hdf5_reader_spinpol_dos.yml index 5b27aa9c1..7d304d346 100644 --- a/masci_tools/tests/test_hdf5_reader/test_hdf5_reader_spinpol_dos.yml +++ b/tests/test_hdf5_reader/test_hdf5_reader_spinpol_dos.yml @@ -3,8 +3,8 @@ attributes: - Sm atoms_groups: - 1 - dos_group: Local fermi_energy: -0.08601086958086933 + group_name: Local n_types: 1 spins: 2 datasets: diff --git a/masci_tools/tests/test_io_fleurxml.py b/tests/test_io_fleurxml.py similarity index 100% rename from masci_tools/tests/test_io_fleurxml.py rename to tests/test_io_fleurxml.py diff --git a/masci_tools/tests/test_kkr_plotting.py b/tests/test_kkr_plotting.py similarity index 99% rename from masci_tools/tests/test_kkr_plotting.py rename to tests/test_kkr_plotting.py index d9bb477df..f435678f1 100644 --- a/masci_tools/tests/test_kkr_plotting.py +++ b/tests/test_kkr_plotting.py @@ -8,6 +8,7 @@ # prevent issue with not having a display on travis-ci # this needs to go *before* pyplot imports import matplotlib + matplotlib.use('Agg') from matplotlib.pyplot import gcf, title from masci_tools.io.kkr_read_shapefun_info import read_shapefun diff --git a/masci_tools/tests/test_kkrimp_tools.py b/tests/test_kkrimp_tools.py similarity index 93% rename from masci_tools/tests/test_kkrimp_tools.py rename to tests/test_kkrimp_tools.py index ef34a7e51..11fa4d750 100644 --- a/masci_tools/tests/test_kkrimp_tools.py +++ b/tests/test_kkrimp_tools.py @@ -59,9 +59,9 @@ def test_parse_outfiles_full(self, data_regression): files['out_orbmoms'] = path + 'out_magneticmoments.txt' s, m, o = KkrimpParserFunctions().parse_kkrimp_outputfile({}, files, debug=True) print('files:', files) - print('\nsuccess?\n{}\n'.format(s)) - print('\nmessages?\n{}\n'.format(m)) - print('\nout_dict?\n{}\n'.format(o)) + print(f'\nsuccess?\n{s}\n') + print(f'\nmessages?\n{m}\n') + print(f'\nout_dict?\n{o}\n') assert s assert m == [] @@ -82,9 +82,9 @@ def test_parse_outfiles_full_filehandle(self, data_regression): files['out_orbmoms'] = open(path + 'out_timing.000.txt') # file not there yet and not parsed s, m, o = KkrimpParserFunctions().parse_kkrimp_outputfile({}, files) print('files:', files) - print('\nsuccess?\n{}\n'.format(s)) - print('\nmessages?\n{}\n'.format(m)) - print('\nout_dict?\n{}\n'.format(o)) + print(f'\nsuccess?\n{s}\n') + print(f'\nmessages?\n{m}\n') + print(f'\nout_dict?\n{o}\n') assert s assert m == [] @@ -103,9 +103,9 @@ def test_parse_file_errors(self): files['out_spinmoms'] = 'no_file_there' files['out_orbmoms'] = 'no_file_there' s, m, o = KkrimpParserFunctions().parse_kkrimp_outputfile({}, files, debug=True) - print('\nsuccess?\n{}\n'.format(s)) - print('\nmessages?\n{}\n'.format(m)) - print('\nout_dict?\n{}\n'.format(o)) + print(f'\nsuccess?\n{s}\n') + print(f'\nmessages?\n{m}\n') + print(f'\nout_dict?\n{o}\n') assert not s assert set(m) == set([ 'Error parsing output of KKRimp: Version Info', 'Error parsing output of KKRimp: rms-error', diff --git a/masci_tools/tests/test_kkrimp_tools/test_neworder_potential_no_replace.txt b/tests/test_kkrimp_tools/test_neworder_potential_no_replace.txt similarity index 100% rename from masci_tools/tests/test_kkrimp_tools/test_neworder_potential_no_replace.txt rename to tests/test_kkrimp_tools/test_neworder_potential_no_replace.txt diff --git a/masci_tools/tests/test_kkrimp_tools/test_neworder_potential_with_replace.txt b/tests/test_kkrimp_tools/test_neworder_potential_with_replace.txt similarity index 100% rename from masci_tools/tests/test_kkrimp_tools/test_neworder_potential_with_replace.txt rename to tests/test_kkrimp_tools/test_neworder_potential_with_replace.txt diff --git a/masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full.yml b/tests/test_kkrimp_tools/test_parse_outfiles_full.yml similarity index 100% rename from masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full.yml rename to tests/test_kkrimp_tools/test_parse_outfiles_full.yml diff --git a/masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full_filehandle.yml b/tests/test_kkrimp_tools/test_parse_outfiles_full_filehandle.yml similarity index 100% rename from masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full_filehandle.yml rename to tests/test_kkrimp_tools/test_parse_outfiles_full_filehandle.yml diff --git a/masci_tools/tests/test_kkrimp_tools/test_shapefun_from_scoef.txt b/tests/test_kkrimp_tools/test_shapefun_from_scoef.txt similarity index 100% rename from masci_tools/tests/test_kkrimp_tools/test_shapefun_from_scoef.txt rename to tests/test_kkrimp_tools/test_shapefun_from_scoef.txt diff --git a/masci_tools/tests/test_kkrparams.py b/tests/test_kkrparams.py similarity index 54% rename from masci_tools/tests/test_kkrparams.py rename to tests/test_kkrparams.py index 28503baa6..e7c5c08d1 100644 --- a/masci_tools/tests/test_kkrparams.py +++ b/tests/test_kkrparams.py @@ -483,8 +483,8 @@ def test_read_unsorted_inputfile(self): check_full_dict(p, p2) os.chdir(cwd) - def test_read_slab(self): - from numpy import array + def test_read_slab(self, data_regression): + from numpy import array, ndarray from masci_tools.io.common_functions import get_aBohr2Ang p = kkrparams(params_type='kkr') @@ -505,152 +505,12 @@ def test_read_slab(self): if zper_r is not None: p.set_value('ZPERIODR', array(zper_r) * ang2alat) - # set parameters of expected values manually - p0 = kkrparams(RUNOPT=['xigid-ef', 'LLOYD', 'ewald2d', 'NEWSOSOL', 'DOS'], - TESTOPT=['ie', 'RMESH', 'clusters', 'MPIenerg', 'fullBZ', 'DOS'], - LMAX=3, - NSPIN=2, - NATYP=80, - NAEZ=80, - CARTESIAN=True, - ALATBASIS=20.156973053, - BRAVAIS=[[0.38437499, 0., 0.], [0.19218749, -0.33287851, 0.], [0.19218749, -0.11095950, 1.]], - INTERFACE=True, - NRIGHTHO=10, - NLEFTHOS=10, - NLBASIS=10, - NRBASIS=10, - ZPERIODL=[-1.92187500000000e-01, 1.10959504859881e-01, -1.000000000000e+00], - ZPERIODR=[1.92187500000000e-01, -1.10959504859881e-01, 1.000000000000e+00], - RCLUSTZ=0.65, - RCLUSTXY=0.65, - EMIN=-1.2, - EMAX=1.2, - TEMPR=473., - NPOL=7, - NPT1=7, - NPT2=40, - NPT3=6, - KSHAPE=2, - INS=1, - ICST=2, - KEXCOR=2, - HFIELD=0, - VCONST=0, - NPAN_LOG=17, - NPAN_EQ=7, - NCHEB=12, - R_LOG=0.8, - BZDIVIDE=[40, 40, 1], - NSTEPS=500, - IMIX=5, - STRMIX=0.02, - FCM=20., - QBOUND=10**-7, - BRYMIX=0.02, - ITDBRY=30, - LINIPOL=False, - FILES=['potential', 'shapefun'], - RMAX=15., - GMAX=900.) - p0.set_value('', [ - 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, - 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, - 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, - 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, - 0.0, 0.0 - ]) - p0.set_value('', [ - 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, - 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, - 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 - ]) - p0.set_multiple_values(KAOEZR=list(range(1, 11)), - KAOEZL=list(range(1, 11)), - KVREL=1, - RMTREFL=[ - 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, - 2.2671000, 2.2671000, 2.5740000 - ], - RMTREFR=[ - 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, - 2.2671000, 2.2671000, 2.5740000 - ]) - p0.set_multiple_values(RMTREF=[ - 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, - 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, - 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, - 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, - 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, - 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, - 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, - 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, - 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000 - ]) - p0.set_multiple_values(RBLEFT=[[-1.92187500000000e-01, 1.10959504859881e-01, -1.000000000000e+00], - [8.32667268468867e-17, 2.77555756156289e-17, -9.49500000000000e-01], - [1.92187500000000e-01, -1.10959504859881e-01, -8.33000000000000e-01], - [3.84375000000000e-01, -2.21919009719762e-01, -7.16500000000000e-01], - [8.32667268468867e-17, 0.000000000000e+00, -6.33000000000000e-01], - [1.92187500000000e-01, -1.10959504859881e-01, -5.49500000000000e-01], - [3.84375000000000e-01, -2.21919009719762e-01, -4.33000000000000e-01], - [2.77555756156289e-17, 1.38777878078145e-17, -3.16500000000000e-01], - [1.92187500000000e-01, -1.10959504859881e-01, -2.66000000000000e-01], - [3.84375000000000e-01, -2.21919009719762e-01, -1.33000000000000e-01]], - RBRIGHT=[[1.53750000000000e+00, -8.87676038879049e-01, 8.000000000000e+00], - [1.72968750000000e+00, -9.98635543738930e-01, 8.05050000000000e+00], - [1.92187500000000e+00, -1.10959504859881e+00, 8.16700000000000e+00], - [2.11406250000000e+00, -1.22055455345869e+00, 8.28350000000000e+00], - [1.72968750000000e+00, -9.98635543738930e-01, 8.36700000000000e+00], - [1.92187500000000e+00, -1.10959504859881e+00, 8.45050000000000e+00], - [2.11406250000000e+00, -1.22055455345869e+00, 8.56700000000000e+00], - [1.72968750000000e+00, -9.98635543738930e-01, 8.68350000000000e+00], - [1.92187500000000e+00, -1.10959504859881e+00, 8.73400000000000e+00], - [2.11406250000000e+00, -1.22055455345869e+00, 8.86700000000000e+00]], - RBASIS=[[0.0, 0.0, 0.0], [0.1921875, -0.110959504859881, 0.0505000000000001], - [0.384375, -0.221919009719762, 0.167], [0.5765625, -0.332878514579644, 0.2835], - [0.1921875, -0.110959504859881, 0.367], [0.384375, -0.221919009719762, 0.4505], - [0.5765625, -0.332878514579644, 0.567], [0.1921875, -0.110959504859881, 0.6835], - [0.384375, -0.221919009719762, 0.734], [0.5765625, -0.332878514579644, 0.867], - [0.1921875, -0.110959504859881, 1.0], [0.384375, -0.221919009719762, 1.0505], - [0.5765625, -0.332878514579643, 1.167], [0.76875, -0.443838019439525, 1.2835], - [0.384375, -0.221919009719762, 1.367], [0.5765625, -0.332878514579643, 1.4505], - [0.76875, -0.443838019439525, 1.567], [0.384375, -0.221919009719762, 1.6835], - [0.5765625, -0.332878514579643, 1.734], [0.76875, -0.443838019439525, 1.867], - [0.384375, -0.221919009719762, 2.0], [0.5765625, -0.332878514579643, 2.0505], - [0.76875, -0.443838019439525, 2.167], [0.9609375, -0.554797524299406, 2.2835], - [0.5765625, -0.332878514579643, 2.367], [0.76875, -0.443838019439525, 2.4505], - [0.9609375, -0.554797524299406, 2.567], [0.5765625, -0.332878514579643, 2.6835], - [0.76875, -0.443838019439525, 2.734], [0.9609375, -0.554797524299406, 2.867], - [0.5765625, -0.332878514579643, 3.0], [0.76875, -0.443838019439525, 3.0505], - [0.9609375, -0.554797524299406, 3.167], [1.153125, -0.665757029159287, 3.2835], - [0.76875, -0.443838019439525, 3.367], [0.9609375, -0.554797524299406, 3.4505], - [1.153125, -0.665757029159287, 3.567], [0.76875, -0.443838019439525, 3.6835], - [0.9609375, -0.554797524299406, 3.734], [1.153125, -0.665757029159287, 3.867], - [0.76875, -0.443838019439525, 4.0], [0.9609375, -0.554797524299406, 4.0505], - [1.153125, -0.665757029159287, 4.167], [1.3453125, -0.776716534019168, 4.2835], - [0.9609375, -0.554797524299406, 4.367], [1.153125, -0.665757029159287, 4.4505], - [1.3453125, -0.776716534019168, 4.567], [0.9609375, -0.554797524299406, 4.6835], - [1.153125, -0.665757029159287, 4.734], [1.3453125, -0.776716534019168, 4.867], - [0.9609375, -0.554797524299406, 5.0], [1.153125, -0.665757029159287, 5.0505], - [1.3453125, -0.776716534019168, 5.167], [1.5375, -0.887676038879049, 5.2835], - [1.153125, -0.665757029159287, 5.367], [1.3453125, -0.776716534019168, 5.4505], - [1.5375, -0.887676038879049, 5.567], [1.153125, -0.665757029159287, 5.6835], - [1.3453125, -0.776716534019168, 5.734], [1.5375, -0.887676038879049, 5.867], - [1.153125, -0.665757029159287, 6.0], [1.3453125, -0.776716534019168, 6.0505], - [1.5375, -0.887676038879049, 6.167], [1.7296875, -0.99863554373893, 6.2835], - [1.3453125, -0.776716534019168, 6.367], [1.5375, -0.887676038879049, 6.4505], - [1.7296875, -0.99863554373893, 6.567], [1.3453125, -0.776716534019168, 6.6835], - [1.5375, -0.887676038879049, 6.734], [1.7296875, -0.99863554373893, 6.867], - [1.3453125, -0.776716534019168, 7.0], [1.5375, -0.887676038879049, 7.0505], - [1.7296875, -0.99863554373893, 7.167], [1.921875, -1.10959504859881, 7.2835], - [1.5375, -0.887676038879049, 7.367], [1.7296875, -0.99863554373893, 7.4505], - [1.921875, -1.10959504859881, 7.567], [1.5375, -0.887676038879049, 7.6835], - [1.7296875, -0.99863554373893, 7.734], [1.921875, -1.10959504859881, 7.867]]) - p0.set_value('DECIFILES', ['fedeci.fp1', 'fedeci.fp2']) - - # check all values - check_full_dict(p, p0) + # check all values, replace arrays by lists to make data-regression work + d_check = p.get_dict() + for k, v in d_check.items(): + if type(v) == ndarray: + d_check[k] = v.tolist() + data_regression.check(d_check) class Test_other(object): # pylint: disable=missing-class-docstring @@ -701,211 +561,7 @@ def test_set_potname_empty(self): assert potname == 'potential' assert shapename == 'shapenew' - def test_get_dict(self): - d0 = { - 'POT_NS_CUTOFF': None, - '': None, - 'ICST': None, - '': None, - 'N1SEMI': None, - '': None, - '': None, - '': None, - 'XINIPOL': None, - 'EMAX': None, - '': None, - 'NLEFTHOS': None, - '': [0.0], - 'RCLUSTXY': None, - 'NPAN_EQ': None, - '': None, - 'BRAVAIS': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], - 'INS': None, - 'NAT_LDAU': None, - '': None, - 'ZPERIODL': None, - 'TESTOPT': None, - 'KEXCOR': None, - '': None, - 'TEMPR': None, - 'EBOTSEMI': None, - 'NATYP': None, - 'RUNOPT': None, - 'HFIELD': None, - 'NPOL': None, - 'RCLUSTZ': 1.2, - 'ZPERIODR': None, - 'N3SEMI': None, - 'LMAX': 2, - 'ITDBRY': None, - '': None, - '': None, - 'STRMIX': None, - 'CPAINFO': None, - 'FCM': None, - '': None, - 'NPAN_LOG': None, - 'CARTESIAN': None, - 'FSEMICORE': None, - 'LAMBDA_XC': None, - 'GMAX': None, - '': None, - 'RMAX': None, - 'NCHEB': None, - 'EMIN': None, - 'NAEZ': 1, - '': None, - 'KREADLDAU': None, - '': [0, 0, 0], - '': None, - 'NPT2': None, - 'NPT3': None, - 'NPT1': None, - 'N2SEMI': None, - 'NPOLSEMI': None, - '': None, - 'FILES': ['', 'shapenew'], - 'LDAU_PARA': None, - 'NSPIN': 1, - 'QBOUND': None, - 'NRIGHTHO': None, - 'KVREL': None, - 'TKSEMI': None, - '': None, - 'NSTEPS': None, - 'KSHAPE': None, - '': None, - 'LINIPOL': None, - 'BZDIVIDE': None, - 'INTERFACE': None, - 'BRYMIX': None, - 'EMUSEMI': None, - 'ALATBASIS': 1.0, - 'R_LOG': None, - 'IMIX': None, - 'VCONST': None, - 'JIJRAD': None, - 'JIJRADXY': None, - 'JIJSITEI': None, - 'JIJSITEJ': None, - 'NSHELD': None, - 'NMIN': None, - 'IEMXD': None, - 'IRID': None, - 'IPAND': None, - 'EFSET': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - '': None, - 'DECIFILES': None, - 'IVSHIFT': None, - 'NPRINCD': None, - 'SPINMIXALPHA': None, - 'SPINMIXMEMLEN': None, - 'SPINMIXNSIMPLE': None, - 'SPINMIXQBOUND': None, - } - + def test_get_dict(self, data_regression): p = kkrparams() p.set_multiple_values(RMAX=1, GMAX=1, @@ -918,7 +574,7 @@ def test_get_dict(self): BRAVAIS=[[1, 0, 0], [0, 1, 0], [0, 0, 1]], ALATBASIS=1, FILES=['', 'shapenew']) - assert set(d0.keys()) == set(p.get_dict().keys()) + data_regression.check(p.get_dict()) l0 = [ '', 'KSHAPE', 'ZPERIODL', '', '', '', 'NAEZ', 'CARTESIAN', '', diff --git a/masci_tools/tests/test_kkrparams/test_fill_inputfile_KKR.txt b/tests/test_kkrparams/test_fill_inputfile_KKR.txt similarity index 100% rename from masci_tools/tests/test_kkrparams/test_fill_inputfile_KKR.txt rename to tests/test_kkrparams/test_fill_inputfile_KKR.txt diff --git a/masci_tools/tests/test_kkrparams/test_fill_inputfile_filehandle.txt b/tests/test_kkrparams/test_fill_inputfile_filehandle.txt similarity index 100% rename from masci_tools/tests/test_kkrparams/test_fill_inputfile_filehandle.txt rename to tests/test_kkrparams/test_fill_inputfile_filehandle.txt diff --git a/masci_tools/tests/test_kkrparams/test_fill_inputfile_minimal_Voronoi.txt b/tests/test_kkrparams/test_fill_inputfile_minimal_Voronoi.txt similarity index 100% rename from masci_tools/tests/test_kkrparams/test_fill_inputfile_minimal_Voronoi.txt rename to tests/test_kkrparams/test_fill_inputfile_minimal_Voronoi.txt diff --git a/tests/test_kkrparams/test_get_dict.yml b/tests/test_kkrparams/test_get_dict.yml new file mode 100644 index 000000000..2f4febb4a --- /dev/null +++ b/tests/test_kkrparams/test_get_dict.yml @@ -0,0 +1,231 @@ +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: +- 0 +- 0 +- 0 +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: null +: +- 0.0 +ALATBASIS: 1.0 +BRAVAIS: +- - 1 + - 0 + - 0 +- - 0 + - 1 + - 0 +- - 0 + - 0 + - 1 +BRYMIX: null +BZDIVIDE: null +CARTESIAN: null +CPAINFO: null +DECIFILES: null +DENEF_MIXSCALE: null +EBOTSEMI: null +EFSET: null +EMAX: null +EMIN: null +EMUSEMI: null +FCM: null +FILES: +- '' +- shapenew +FSEMICORE: null +GMAX: 1.0 +HFIELD: null +ICST: null +IEMXD: null +IMIX: null +IM_E_CIRC_MIN: null +INS: null +INTERFACE: null +IPAND: null +IRID: null +ITDBRY: null +IVSHIFT: null +JIJRAD: null +JIJRADXY: null +JIJSITEI: null +JIJSITEJ: null +KEXCOR: null +KPOIBZ: null +KREADLDAU: null +KSHAPE: null +KVREL: null +LAMBDA_XC: null +LDAU_PARA: null +LINIPOL: null +LMAX: 2 +MAX_NUM_KMESH: null +N1SEMI: null +N2SEMI: null +N3SEMI: null +NAEZ: 1 +NATOMIMPD: null +NATYP: null +NAT_LDAU: null +NCHEB: null +NLEFTHOS: null +NMIN: null +NPAN_EQ: null +NPAN_LOG: null +NPOL: null +NPOLSEMI: null +NPRINCD: null +NPT1: null +NPT2: null +NPT3: null +NRIGHTHO: null +NSHELD: null +NSIMPLEMIXFIRST: null +NSPIN: 1 +NSTEPS: null +POT_NS_CUTOFF: null +QBOUND: null +RCLUSTXY: null +RCLUSTZ: 1.2 +RMAX: 1.0 +RUNOPT: null +R_LOG: null +SPINMIXALPHA: null +SPINMIXMEMLEN: null +SPINMIXNSIMPLE: null +SPINMIXQBOUND: null +STRMIX: null +TEMPR: null +TESTOPT: null +TKSEMI: null +VCONST: null +WFAC_RENORM: null +XINIPOL: null +ZPERIODL: null +ZPERIODR: null diff --git a/tests/test_kkrparams/test_read_slab.yml 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17 +NPOL: 7 +NPOLSEMI: null +NPRINCD: null +NPT1: 7 +NPT2: 40 +NPT3: 6 +NRIGHTHO: 10 +NSHELD: null +NSIMPLEMIXFIRST: null +NSPIN: 2 +NSTEPS: 500 +POT_NS_CUTOFF: null +QBOUND: 1.0e-07 +RCLUSTXY: 0.65 +RCLUSTZ: 0.65 +RMAX: 15.0 +RUNOPT: +- xigid-ef +- LLOYD +- ewald2d +- NEWSOSOL +- DOS +R_LOG: 0.8 +SPINMIXALPHA: null +SPINMIXMEMLEN: null +SPINMIXNSIMPLE: null +SPINMIXQBOUND: null +STRMIX: 0.02 +TEMPR: 473.0 +TESTOPT: +- ie +- RMESH +- clusters +- MPIenerg +- fullBZ +- DOS +TKSEMI: null +VCONST: 0.0 +WFAC_RENORM: null +XINIPOL: null +ZPERIODL: +- -0.1921875 +- 0.11095950485988099 +- -1.0 +ZPERIODR: +- 0.1921875 +- -0.11095950485988099 +- 1.0 diff --git a/masci_tools/tests/test_kkrparams/test_set_kkrimp_params_full.txt b/tests/test_kkrparams/test_set_kkrimp_params_full.txt similarity index 100% rename from masci_tools/tests/test_kkrparams/test_set_kkrimp_params_full.txt rename to tests/test_kkrparams/test_set_kkrimp_params_full.txt diff --git a/masci_tools/tests/test_kkrparser_functions.py b/tests/test_kkrparser_functions.py similarity index 89% rename from masci_tools/tests/test_kkrparser_functions.py rename to tests/test_kkrparser_functions.py index b59534112..d5b700f21 100644 --- a/masci_tools/tests/test_kkrparser_functions.py +++ b/tests/test_kkrparser_functions.py @@ -133,6 +133,7 @@ def test_missing_outfile0init(self): 'Error parsing output of KKR: ewald summation for madelung poterntial', 'Error parsing output of KKR: lattice vectors (direct/reciprocal)', 'Error parsing output of KKR: noco angles rms value', + 'Error parsing output of KKR: BdG', ]) def test_missing_outfile000(self): @@ -194,7 +195,7 @@ def test_check_error_category(self): Check check_error_category function used in parser after parse_kkr_outputfile is used """ fname = 'nonco_angles_out.dat' - err_cat, err_msg = (2, 'Error! NONCO_ANGLES_OUT not found {}'.format(fname)) + err_cat, err_msg = (2, f'Error! NONCO_ANGLES_OUT not found {fname}') assert not check_error_category(err_cat, err_msg, {'use_newsosol': False}) assert check_error_category(err_cat, err_msg, {'use_newsosol': True}) @@ -227,28 +228,3 @@ def test_parse_3Dsymmetries(self, data_regression): assert success assert msg_list == [] data_regression.check(out_dict) - - def test_Nan_output(self): - """ - Parse output of a dos calculation in 3D (used to fail due to symmetries reading) - """ - p = './files/kkr/parser_3Dsymmetries/' - success, msg_list, out_dict = parse_kkr_outputfile({}, p + 'out_kkr', p + 'output.0.txt', p + 'output.000.txt', - p + 'out_timing.000.txt', p + 'out_potential', - p + 'nonco_angle_out.dat', p + 'output.2.txt') - from numpy import isnan - captured_nan = False - for key, val in out_dict['convergence_group'].items(): - if key in ['charge_neutrality', 'rms']: - if isnan(val): - captured_nan = True - elif key in [ - 'charge_neutrality_all_iterations', 'dos_at_fermi_energy_all_iterations', - 'fermi_energy_all_iterations', 'rms_all_iterations', 'total_energy_Ry_all_iterations', - 'rms_per_atom' - ]: - for isub in val: - if isnan(isub): - captured_nan = True - assert success - assert not captured_nan diff --git a/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output.yml b/tests/test_kkrparser_functions/test_complete_kkr_output.yml similarity index 99% rename from masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output.yml rename to tests/test_kkrparser_functions/test_complete_kkr_output.yml index ca136adbc..069f0f0a5 100644 --- a/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output.yml +++ b/tests/test_kkrparser_functions/test_complete_kkr_output.yml @@ -492,6 +492,7 @@ total_energy_Ry: -5081.91711436 total_energy_Ry_unit: Rydberg two_pi_over_alat_internal: 1.15850818 two_pi_over_alat_internal_unit: 1/a_Bohr +use_BdG: false use_newsosol: true warnings_group: number_of_warnings: 1 diff --git a/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml b/tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml similarity index 99% rename from masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml rename to tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml index ca136adbc..069f0f0a5 100644 --- a/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml +++ b/tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml @@ -492,6 +492,7 @@ total_energy_Ry: -5081.91711436 total_energy_Ry_unit: Rydberg two_pi_over_alat_internal: 1.15850818 two_pi_over_alat_internal_unit: 1/a_Bohr +use_BdG: false use_newsosol: true warnings_group: number_of_warnings: 1 diff --git a/masci_tools/tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml b/tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml similarity index 99% rename from masci_tools/tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml rename to tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml index 50a187edf..0ccce6c69 100644 --- a/masci_tools/tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml +++ b/tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml @@ -492,6 +492,7 @@ total_energy_Ry: -5081.95840149 total_energy_Ry_unit: Rydberg two_pi_over_alat_internal: 1.15850818 two_pi_over_alat_internal_unit: 1/a_Bohr +use_BdG: false use_newsosol: true warnings_group: number_of_warnings: 1 diff --git a/masci_tools/tests/test_kkrparser_functions/test_nosoc_kkr_output.yml b/tests/test_kkrparser_functions/test_nosoc_kkr_output.yml similarity index 99% rename from masci_tools/tests/test_kkrparser_functions/test_nosoc_kkr_output.yml rename to tests/test_kkrparser_functions/test_nosoc_kkr_output.yml index 60811824f..d0a24856b 100644 --- a/masci_tools/tests/test_kkrparser_functions/test_nosoc_kkr_output.yml +++ b/tests/test_kkrparser_functions/test_nosoc_kkr_output.yml @@ -455,6 +455,7 @@ total_energy_Ry: -5081.91583836 total_energy_Ry_unit: Rydberg two_pi_over_alat_internal: 1.15850818 two_pi_over_alat_internal_unit: 1/a_Bohr +use_BdG: false use_newsosol: false warnings_group: number_of_warnings: 1 diff --git a/masci_tools/tests/test_kkrparser_functions/test_parse_3Dsymmetries.yml b/tests/test_kkrparser_functions/test_parse_3Dsymmetries.yml similarity index 60% rename from masci_tools/tests/test_kkrparser_functions/test_parse_3Dsymmetries.yml rename to tests/test_kkrparser_functions/test_parse_3Dsymmetries.yml index c490367ae..f90253565 100644 --- a/masci_tools/tests/test_kkrparser_functions/test_parse_3Dsymmetries.yml +++ b/tests/test_kkrparser_functions/test_parse_3Dsymmetries.yml @@ -1,87 +1,9 @@ alat_internal: 7.869273 alat_internal_unit: a_Bohr -charge_core_states_per_atom: [] -charge_core_states_per_atom_unit: electron charge -charge_valence_states_per_atom_unit: electron charge code_info_group: calculation_serial_number: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 code_version: v2.2-23-g4a095c6 compile_options: openmp-mac -convergence_group: - brymix: 0.01 - calculation_converged: false - charge_neutrality: -147.800777 - charge_neutrality_all_iterations: - - -147.800777 - charge_neutrality_unit: electrons - dos_at_fermi_energy_all_iterations: - - 7.537613 - fcm: 20.0 - fermi_energy_all_iterations: - - 0.153577 - fermi_energy_all_iterations_units: Ry - idtbry: 40 - imix: 0 - nsteps_exhausted: true - number_of_iterations: 1 - number_of_iterations_max: 1 - qbound: 0.0 - rms: 18.83 - rms_all_iterations: - - 18.83 - rms_per_atom: - - 18.83 - - 18.83 - - 18.83 - - 18.83 - rms_spin: 0.0 - rms_spin_all_iterations: - - 0.0 - rms_spin_per_atom: - - 18.83 - - 18.83 - - 18.83 - - 18.83 - rms_unit: unitless - spin_moment_per_atom_all_iterations: - - - 0.0 - - 0.0 - - 0.0 - - 0.0 - strmix: 0.0 - total_energy_Ry_all_iterations: - - -27548.13340937 - total_spin_moment_all_iterations: - - 0.0 -core_states_group: - descr_highest_lying_core_state_per_atom: - - 4p - - 4p - - 4p - - 4p - - 4p - - 4p - - 4p - - 4p - energy_highest_lying_core_state_per_atom: - - -3.5445692 - - -3.5445692 - - -3.5445692 - - -3.5445692 - - -3.5445692 - - -3.5445692 - - -3.5445692 - - -3.5445692 - energy_highest_lying_core_state_per_atom_unit: Rydberg - number_of_core_states_per_atom: - - 8 - - 8 - - 8 - - 8 - - 8 - - 8 - - 8 - - 8 direct_bravais_matrix: - - 1.0 - 0.0 @@ -93,8 +15,6 @@ direct_bravais_matrix: - 0.0 - 0.0 direct_bravais_matrix_unit: alat -dos_at_fermi_energy: 7.537613 -energy: -374811.4492791866 energy_contour_group: emin: -0.673499 emin_unit: Rydberg @@ -105,9 +25,6 @@ energy_contour_group: number_of_energy_points: 61 temperature: 400.0 temperature_unit: Kelvin -energy_unit: eV -fermi_energy: 0.153577 -fermi_energy_units: Ry kmesh_group: kmesh_energypoint: - 1 @@ -242,15 +159,6 @@ kmesh_group: - 20 number_of_kpts: - 1331 -magnetism_group: - spin_moment_per_atom: - - 0.0 - - 0.0 - - 0.0 - - 0.0 - spin_moment_unit: mu_Bohr - total_spin_moment: 0.0 - total_spin_moment_unit: mu_Bohr nspin: 2 number_of_atoms_in_unit_cell: 4 reciprocal_bravais_matrix: @@ -264,12 +172,6 @@ reciprocal_bravais_matrix: - 0.0 - 0.0 reciprocal_bravais_matrix_unit: 2*pi / alat -single_particle_energies: -- 49.621810105331505 -- 49.621810105331505 -- 49.621810105331505 -- 49.621810105331505 -single_particle_energies_unit: eV symmetries_group: number_of_lattice_symmetries: 8 number_of_used_symmetries: 8 @@ -341,12 +243,9 @@ timings_group: main1c - serial part: 0.0136 main2: 0.1171 timings_unit: seconds -total_charge_per_atom: [] -total_charge_per_atom_unit: electron charge -total_energy_Ry: -27548.13340937 -total_energy_Ry_unit: Rydberg two_pi_over_alat_internal: 0.79844546 two_pi_over_alat_internal_unit: 1/a_Bohr +use_BdG: false use_newsosol: false warnings_group: number_of_warnings: 0 diff --git a/masci_tools/tests/test_kkrparser_functions/test_parse_dosout.yml b/tests/test_kkrparser_functions/test_parse_dosout.yml similarity index 59% rename from masci_tools/tests/test_kkrparser_functions/test_parse_dosout.yml rename to tests/test_kkrparser_functions/test_parse_dosout.yml index 12540ef09..f097ddca1 100644 --- a/masci_tools/tests/test_kkrparser_functions/test_parse_dosout.yml +++ b/tests/test_kkrparser_functions/test_parse_dosout.yml @@ -1,67 +1,9 @@ alat_internal: 7.869273 alat_internal_unit: a_Bohr -charge_core_states_per_atom: [] -charge_core_states_per_atom_unit: electron charge -charge_valence_states_per_atom_unit: electron charge code_info_group: calculation_serial_number: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522 code_version: v2.2-22-g4f8f5ff compile_options: openmp-mac -convergence_group: - brymix: 0.01 - calculation_converged: false - charge_neutrality: -137.449522 - charge_neutrality_all_iterations: - - -137.449522 - charge_neutrality_unit: electrons - dos_at_fermi_energy_all_iterations: - - 3.672746 - fcm: 20.0 - fermi_energy_all_iterations: - - 1.05 - fermi_energy_all_iterations_units: Ry - idtbry: 40 - imix: 0 - nsteps_exhausted: true - number_of_iterations: 1 - number_of_iterations_max: 1 - qbound: 0.0 - rms: 12.977 - rms_all_iterations: - - 12.977 - rms_per_atom: - - 12.977 - - 12.977 - - 12.977 - - 12.977 - rms_spin: null - rms_spin_all_iterations: [] - rms_spin_per_atom: - - 12.977 - - 12.977 - - 12.977 - - 12.977 - rms_unit: unitless - strmix: 0.0 - total_energy_Ry_all_iterations: - - -28679.93406508 -core_states_group: - descr_highest_lying_core_state_per_atom: - - 4p - - 4p - - 4p - - 4p - energy_highest_lying_core_state_per_atom: - - -3.83243200276 - - -3.83243200276 - - -3.83243200276 - - -3.83243200276 - energy_highest_lying_core_state_per_atom_unit: Rydberg - number_of_core_states_per_atom: - - 8 - - 8 - - 8 - - 8 direct_bravais_matrix: - - 1.0 - 0.0 @@ -73,8 +15,6 @@ direct_bravais_matrix: - 0.0 - 0.0 direct_bravais_matrix_unit: alat -dos_at_fermi_energy: 3.672746 -energy: -390210.3816771803 energy_contour_group: emin: -1.0 emin_unit: Rydberg @@ -85,9 +25,6 @@ energy_contour_group: number_of_energy_points: 21 temperature: 200.0 temperature_unit: Kelvin -energy_unit: eV -fermi_energy: 1.05 -fermi_energy_units: Ry kmesh_group: kmesh_energypoint: - 1 @@ -135,12 +72,6 @@ reciprocal_bravais_matrix: - 0.0 - 0.0 reciprocal_bravais_matrix_unit: 2*pi / alat -single_particle_energies: -- 489.07123168944986 -- 489.07123168944986 -- 489.07123168944986 -- 489.07123168944986 -single_particle_energies_unit: eV symmetries_group: number_of_lattice_symmetries: 8 number_of_used_symmetries: 8 @@ -212,12 +143,9 @@ timings_group: main1c - serial part: 0.0054 main2: 0.2291 timings_unit: seconds -total_charge_per_atom: [] -total_charge_per_atom_unit: electron charge -total_energy_Ry: -28679.93406508 -total_energy_Ry_unit: Rydberg two_pi_over_alat_internal: 0.79844546 two_pi_over_alat_internal_unit: 1/a_Bohr +use_BdG: false use_newsosol: false warnings_group: number_of_warnings: 0 diff --git a/masci_tools/tests/test_lockable_containers.py b/tests/test_lockable_containers.py similarity index 100% rename from masci_tools/tests/test_lockable_containers.py rename to tests/test_lockable_containers.py diff --git a/masci_tools/tests/test_parse_tasks.py b/tests/test_parse_tasks.py similarity index 100% rename from masci_tools/tests/test_parse_tasks.py rename to tests/test_parse_tasks.py diff --git a/masci_tools/tests/test_plot_methods.py b/tests/test_plot_methods.py similarity index 99% rename from masci_tools/tests/test_plot_methods.py rename to tests/test_plot_methods.py index 1db11d4e4..11c405ea1 100644 --- a/masci_tools/tests/test_plot_methods.py +++ b/tests/test_plot_methods.py @@ -9,6 +9,7 @@ # prevent issue with not having a display on travis-ci # this needs to go *before* pyplot imports import matplotlib + matplotlib.use('Agg') from matplotlib.pyplot import gcf import matplotlib.pyplot as plt @@ -409,7 +410,7 @@ def test_legend(self): title='Plot Test', plot_label=['Parabola', 'Line', None, 'cosine'], legend=True, - legend_options={'fontsize': 17}, + legend_options={'fontsize': 20}, show=False) # need to return the figure in order for mpl checks to work return gcf() diff --git a/masci_tools/tests/test_plotter.py b/tests/test_plotter.py similarity index 100% rename from masci_tools/tests/test_plotter.py rename to tests/test_plotter.py diff --git a/masci_tools/tests/test_schema_dict.py b/tests/test_schema_dict.py similarity index 98% rename from masci_tools/tests/test_schema_dict.py rename to tests/test_schema_dict.py index 40abc0d5a..cf82bcd09 100644 --- a/masci_tools/tests/test_schema_dict.py +++ b/tests/test_schema_dict.py @@ -6,7 +6,7 @@ import os CURRENT_DIR = os.path.dirname(os.path.abspath(__file__)) -SCHEMA_DIR = '../io/parsers/fleur/fleur_schema' +SCHEMA_DIR = '../masci_tools/io/parsers/fleur/fleur_schema' #Collect all schemas from the folder schema_versions = {'inp': [], 'out': []} diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_27_.yml b/tests/test_schema_dict/test_inpschema_dict_0_27_.yml similarity index 97% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_27_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_27_.yml index c98127898..ebad8756c 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_27_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_27_.yml @@ -98,19 +98,19 @@ _basic_types: length: 1 attrib_types: alpha: - - float + - float_expression atomicnumber: - int autocomp: - switch b_cons_x: - - float + - float_expression b_cons_y: - - float + - float_expression band: - switch beta: - - float + - float_expression bmt: - switch calculate: @@ -138,9 +138,9 @@ attrib_types: dos: - switch dtilda: - - float + - float_expression dvac: - - float + - float_expression ederiv: - int eig66: @@ -148,23 +148,23 @@ attrib_types: element: - string ellow: - - float + - float_expression elup: - - float + - float_expression eonly: - switch epsdisp: - - float + - float_expression epsforce: - - float + - float_expression ev: - switch f: - int fermismearingenergy: - - float + - float_expression fermismearingtemp: - - float + - float_expression filename: - string fleurinputversion: @@ -178,9 +178,9 @@ attrib_types: gamma: - switch gmax: - - float + - float_expression gmaxxc: - - float + - float_expression gridpoints: - int gw: @@ -214,13 +214,13 @@ attrib_types: itmax: - int j: - - float + - float_expression jspins: - int kcrel: - int kmax: - - float + - float_expression l: - int l_amf: @@ -258,41 +258,41 @@ attrib_types: lnonsphr: - int locx1: - - float + - float_expression locx2: - - float + - float_expression locy1: - - float + - float_expression locy2: - - float + - float_expression logincrement: - - float + - float_expression lpr: - int lwb: - switch m: - - float + - float_expression m_cyl: - int magfield: - float magmom: - - float + - float_expression maxeigenval: - - float + - float_expression maxenergy: - - float + - float_expression maxiterbroyd: - int maxtimetostartiter: - - float + - float_expression mindistance: - - float + - float_expression mineigenval: - - float + - float_expression minenergy: - - float + - float_expression mix_b: - float mm: @@ -335,7 +335,7 @@ attrib_types: pallst: - switch phi: - - float + - float_expression plot_charge: - switch plot_rho: @@ -355,7 +355,7 @@ attrib_types: qz: - int radius: - - float + - float_expression relativisticcorrections: - switch relaxxyz: @@ -365,17 +365,17 @@ attrib_types: s: - int scale: - - float + - float_expression score: - switch secvar: - switch sig_b_1: - - float + - float_expression sig_b_2: - - float + - float_expression sigma: - - float + - float_expression slice: - switch soc66: @@ -387,11 +387,11 @@ attrib_types: spgrp: - string spindown: - - float + - float_expression spinf: - - float + - float_expression spinup: - - float + - float_expression sso_opt: - string star: @@ -401,24 +401,25 @@ attrib_types: swsp: - switch theta: - - float + - float_expression thetad: - float thetaj: - - float + - float_expression tworkf: - - float + - float_expression type: - string u: - - float + - float_expression vacdos: - switch vacuum: - int valenceelectrons: - - float + - float_expression value: + - float_expression - string vcaaddcharge: - float @@ -427,7 +428,7 @@ attrib_types: vm: - int weight: - - float + - float_expression weightscale: - float xa: @@ -437,7 +438,7 @@ attrib_types: zrfs1: - switch zsigma: - - float + - float_expression inp_version: '0.27' omitt_contained_tags: - constants @@ -598,7 +599,7 @@ simple_elements: abspos: - length: 3 type: - - string + - float_expression c: - length: 1 type: @@ -614,7 +615,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression kpoint: - length: 3 type: @@ -634,31 +635,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_28_.yml b/tests/test_schema_dict/test_inpschema_dict_0_28_.yml similarity index 97% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_28_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_28_.yml index ff88722a4..fa2a2f07d 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_28_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_28_.yml @@ -1,7 +1,7 @@ _basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -57,7 +57,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -78,7 +78,7 @@ _basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -118,7 +118,7 @@ _basic_types: length: 1 attrib_types: alpha: - - string + - float_expression atomicnumber: - int atomlist: @@ -128,15 +128,15 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression bmt: - switch bscomf: @@ -178,9 +178,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -192,9 +192,9 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: @@ -206,9 +206,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ewaldlambda: @@ -218,9 +218,9 @@ attrib_types: f: - int fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fleurinputversion: @@ -236,9 +236,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -272,13 +272,13 @@ attrib_types: itmax: - int j: - - string + - float_expression jspins: - int kcrel: - int kmax: - - string + - float_expression l: - int l_amf: @@ -328,31 +328,31 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logincrement: - - string + - float_expression lpr: - int lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -360,15 +360,15 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -421,7 +421,7 @@ attrib_types: pallst: - switch phi: - - string + - float_expression plot_charge: - switch plot_rho: @@ -443,7 +443,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -453,7 +453,7 @@ attrib_types: s: - int scale: - - string + - float_expression score: - switch secvar: @@ -463,11 +463,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -483,12 +483,11 @@ attrib_types: spgrp: - string spindown: - - string + - float_expression spinf: - - float - - string + - float_expression spinup: - - string + - float_expression sso_opt: - string star: @@ -504,19 +503,19 @@ attrib_types: swsp: - switch theta: - - string + - float_expression thetad: - string thetaj: - - string + - float_expression tolerance: - float tworkf: - - string + - float_expression type: - string u: - - string + - float_expression unfoldband: - switch vacdos: @@ -524,8 +523,9 @@ attrib_types: vacuum: - int valenceelectrons: - - string + - float_expression value: + - float_expression - string vcaaddcharge: - float @@ -538,7 +538,7 @@ attrib_types: wannier: - switch weight: - - string + - float_expression weightscale: - string xa: @@ -548,7 +548,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.28' omitt_contained_tags: - constants @@ -727,19 +727,19 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -755,7 +755,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -769,9 +769,9 @@ simple_elements: type: - float q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -783,38 +783,38 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float specialpoint: - length: 3 type: - - string + - float_expression valenceconfig: - length: unbounded type: diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_29_.yml b/tests/test_schema_dict/test_inpschema_dict_0_29_.yml similarity index 97% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_29_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_29_.yml index f7997039e..cfc4f1799 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_29_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_29_.yml @@ -1,7 +1,7 @@ _basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -65,7 +65,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -90,7 +90,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -130,7 +130,7 @@ _basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float atomicnumber: @@ -142,19 +142,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -199,9 +199,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -213,15 +213,15 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - - string + - float_expression energylo: - float energyup: @@ -229,9 +229,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ewaldlambda: @@ -242,21 +242,21 @@ attrib_types: f: - int fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression fleurinputversion: - string flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - int form66: @@ -270,9 +270,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -308,13 +308,13 @@ attrib_types: itmax: - int j: - - string + - float_expression jspins: - int kcrel: - int kmax: - - string + - float_expression l: - int l_amf: @@ -368,31 +368,31 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logincrement: - - string + - float_expression lpr: - int lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -400,15 +400,15 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -467,7 +467,7 @@ attrib_types: pallst: - switch phi: - - string + - float_expression plot_charge: - switch plot_rho: @@ -491,7 +491,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -501,7 +501,7 @@ attrib_types: s: - int scale: - - string + - float_expression score: - switch secvar: @@ -511,11 +511,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -531,12 +531,11 @@ attrib_types: spgrp: - string spindown: - - string + - float_expression spinf: - - float - - string + - float_expression spinup: - - string + - float_expression sso_opt: - string star: @@ -556,17 +555,17 @@ attrib_types: swsp: - switch theta: - - string + - float_expression thetaj: - - string + - float_expression tolerance: - float tworkf: - - string + - float_expression type: - string u: - - string + - float_expression unfoldband: - switch vacdos: @@ -574,11 +573,12 @@ attrib_types: vacuum: - int valenceelectrons: - - string + - float_expression value: + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -590,7 +590,7 @@ attrib_types: wannier: - switch weight: - - string + - float_expression weightscale: - string zrfs: @@ -598,7 +598,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.29' omitt_contained_tags: - constants @@ -822,19 +822,19 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -854,7 +854,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -868,13 +868,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -886,31 +886,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -921,7 +921,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression valenceconfig: - length: unbounded type: diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_30_.yml b/tests/test_schema_dict/test_inpschema_dict_0_30_.yml similarity index 97% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_30_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_30_.yml index b8d2d6547..284929e3a 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_30_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_30_.yml @@ -1,7 +1,7 @@ _basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -69,7 +69,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -94,7 +94,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -134,7 +134,7 @@ _basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float atomicnumber: @@ -146,19 +146,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -203,9 +203,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -217,15 +217,15 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - - string + - float_expression energylo: - float energyup: @@ -233,9 +233,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -252,21 +252,21 @@ attrib_types: f: - int fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression fleurinputversion: - string flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -280,9 +280,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -318,13 +318,13 @@ attrib_types: itmax: - int j: - - string + - float_expression jspins: - int kcrel: - int kmax: - - string + - float_expression l: - int l_amf: @@ -378,31 +378,31 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logincrement: - - string + - float_expression lpr: - int lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -410,15 +410,15 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -477,7 +477,7 @@ attrib_types: pallst: - switch phi: - - string + - float_expression plot_charge: - switch plot_rho: @@ -489,7 +489,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string qfix: @@ -501,7 +501,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -511,7 +511,7 @@ attrib_types: s: - int scale: - - string + - float_expression score: - switch secvar: @@ -521,11 +521,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -541,12 +541,11 @@ attrib_types: spgrp: - string spindown: - - string + - float_expression spinf: - - float - - string + - float_expression spinup: - - string + - float_expression sso_opt: - string star: @@ -566,17 +565,17 @@ attrib_types: swsp: - switch theta: - - string + - float_expression thetaj: - - string + - float_expression tolerance: - float tworkf: - - string + - float_expression type: - string u: - - string + - float_expression unfoldband: - switch vacdos: @@ -584,11 +583,12 @@ attrib_types: vacuum: - int valenceelectrons: - - string + - float_expression value: + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -600,7 +600,7 @@ attrib_types: wannier: - switch weight: - - string + - float_expression weightscale: - string zrfs: @@ -608,7 +608,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.30' omitt_contained_tags: - constants @@ -838,19 +838,19 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -870,7 +870,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -884,13 +884,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -902,31 +902,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -937,7 +937,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression valenceconfig: - length: unbounded type: diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_31_.yml b/tests/test_schema_dict/test_inpschema_dict_0_31_.yml similarity index 97% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_31_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_31_.yml index 50e7ee184..3ee0ae8ff 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_31_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_31_.yml @@ -1,7 +1,7 @@ _basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -69,7 +69,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -94,7 +94,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -134,7 +134,7 @@ _basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float atomicnumber: @@ -146,19 +146,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -203,9 +203,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -217,15 +217,15 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - - string + - float_expression energylo: - float energyup: @@ -233,9 +233,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -252,21 +252,21 @@ attrib_types: f: - int fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression fleurinputversion: - string flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -280,9 +280,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -318,13 +318,13 @@ attrib_types: itmax: - int j: - - string + - float_expression jspins: - int kcrel: - int kmax: - - string + - float_expression l: - int l_amf: @@ -378,31 +378,31 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logincrement: - - string + - float_expression lpr: - int lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -410,15 +410,15 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -477,7 +477,7 @@ attrib_types: pallst: - switch phi: - - string + - float_expression plot_charge: - switch plot_rho: @@ -489,7 +489,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string qfix: @@ -501,7 +501,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -511,7 +511,7 @@ attrib_types: s: - int scale: - - string + - float_expression score: - switch secvar: @@ -521,11 +521,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -541,12 +541,11 @@ attrib_types: spgrp: - string spindown: - - string + - float_expression spinf: - - float - - string + - float_expression spinup: - - string + - float_expression sso_opt: - string star: @@ -566,17 +565,17 @@ attrib_types: swsp: - switch theta: - - string + - float_expression thetaj: - - string + - float_expression tolerance: - float tworkf: - - string + - float_expression type: - string u: - - string + - float_expression unfoldband: - switch vacdos: @@ -584,11 +583,12 @@ attrib_types: vacuum: - int valenceelectrons: - - string + - float_expression value: + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -600,7 +600,7 @@ attrib_types: wannier: - switch weight: - - string + - float_expression weightscale: - string zrfs: @@ -608,7 +608,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.31' omitt_contained_tags: - constants @@ -838,19 +838,19 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -870,7 +870,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -884,13 +884,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -902,31 +902,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -937,7 +937,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression valenceconfig: - length: unbounded type: diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_32_.yml b/tests/test_schema_dict/test_inpschema_dict_0_32_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_32_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_32_.yml index 5fecaea68..a3d963685 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_32_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_32_.yml @@ -1,7 +1,7 @@ _basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -77,11 +77,11 @@ _basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -116,7 +116,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -166,8 +166,7 @@ attrib_types: all_atoms: - switch alpha: - - float - - string + - float_expression alpha_ex: - float analytical_cont: @@ -181,13 +180,13 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch banddos: @@ -195,8 +194,7 @@ attrib_types: bands: - int beta: - - float - - string + - float_expression beta_ex: - float bmt: @@ -240,9 +238,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression eb: - float ederiv: @@ -256,17 +254,15 @@ attrib_types: element: - string ellow: - - float - - string + - float_expression elup: - - float - - string + - float_expression emax: - float emin: - float energy: - - string + - float_expression energylo: - float energyup: @@ -274,9 +270,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression et: - float etot_correlation: @@ -296,13 +292,13 @@ attrib_types: - switch - int fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression file: - string fixed_moment: - - string + - float_expression fleurinputversion: - string flipspinphi: @@ -312,9 +308,9 @@ attrib_types: flipspintheta: - string force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -330,9 +326,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression grid: - string gridpoints: @@ -376,7 +372,7 @@ attrib_types: itmax: - int j: - - string + - float_expression jdos: - switch jspins: @@ -389,7 +385,7 @@ attrib_types: - float - string kmax: - - string + - float_expression l: - int l_adjenpara: @@ -467,33 +463,33 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logincrement: - - string + - float_expression lpr: - int lwb: - switch m: - - string + - float_expression m_cyl: - int mag_scale: - - string + - float_expression magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -501,17 +497,17 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch mincalcdistance: - float mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minmatdistance: - float minoccdistance: @@ -521,9 +517,9 @@ attrib_types: minspinup: - int mix_b: - - string + - float_expression mix_relaxweightoffd: - - string + - float_expression mixparam: - float mm: @@ -599,7 +595,7 @@ attrib_types: pallst: - switch phi: - - string + - float_expression plot_charge: - switch plot_rho: @@ -611,7 +607,7 @@ attrib_types: potential: - switch precondparam: - - string + - float_expression purpose: - string qfix: @@ -623,7 +619,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -636,7 +632,7 @@ attrib_types: - switch - int scale: - - string + - float_expression secvar: - switch select: @@ -644,12 +640,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - float - - string + - float_expression slice: - switch soc66: @@ -663,12 +658,11 @@ attrib_types: species: - string spindown: - - string + - float_expression spinf: - - float - - string + - float_expression spinup: - - string + - float_expression sso_opt: - string star: @@ -688,21 +682,21 @@ attrib_types: swsp: - switch theta: - - string + - float_expression thetaj: - - string + - float_expression tolerance: - float twod: - switch tworkf: - - string + - float_expression type: - string typemt: - int u: - - string + - float_expression unfoldband: - switch vacdos: @@ -710,11 +704,12 @@ attrib_types: vacuum: - int valenceelectrons: - - string + - float_expression value: + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -732,19 +727,19 @@ attrib_types: vm: - int vol: - - string + - float_expression wannier: - switch warp_factor: - - string + - float_expression weight: - - string + - float_expression zero: - string zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.32' omitt_contained_tags: - constants @@ -1099,19 +1094,19 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -1139,7 +1134,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -1147,7 +1142,7 @@ simple_elements: kpoint: - length: 3 type: - - string + - float_expression layer: - length: 1 type: @@ -1161,13 +1156,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -1179,31 +1174,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_33_.yml b/tests/test_schema_dict/test_inpschema_dict_0_33_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_33_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_33_.yml index 528260ea6..bf09a0fd9 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_33_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_33_.yml @@ -1168,13 +1168,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_34_.yml b/tests/test_schema_dict/test_inpschema_dict_0_34_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_inpschema_dict_0_34_.yml rename to tests/test_schema_dict/test_inpschema_dict_0_34_.yml index d40e16ac5..b52d9bd7f 100644 --- a/masci_tools/tests/test_schema_dict/test_inpschema_dict_0_34_.yml +++ b/tests/test_schema_dict/test_inpschema_dict_0_34_.yml @@ -1186,13 +1186,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_27_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_27_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_27_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_27_.yml index f9749805d..a1816f71d 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_27_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_27_.yml @@ -212,7 +212,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - float + - float_expression angles: - int atomicnumber: @@ -222,13 +222,13 @@ attrib_types: autocomp: - switch b_cons_x: - - float + - float_expression b_cons_y: - - float + - float_expression band: - switch beta: - - float + - float_expression bmt: - switch branch: @@ -271,9 +271,9 @@ attrib_types: dos: - switch dtilda: - - float + - float_expression dvac: - - float + - float_expression ederiv: - int eig66: @@ -283,17 +283,17 @@ attrib_types: element: - string ellow: - - float + - float_expression elup: - - float + - float_expression energy: - float eonly: - switch epsdisp: - - float + - float_expression epsforce: - - float + - float_expression ev: - switch ev-sum: @@ -308,9 +308,9 @@ attrib_types: f_z: - float fermismearingenergy: - - float + - float_expression fermismearingtemp: - - float + - float_expression filename: - string flag: @@ -328,9 +328,9 @@ attrib_types: gamma: - switch gmax: - - float + - float_expression gmaxxc: - - float + - float_expression gridpoints: - int gw: @@ -375,6 +375,7 @@ attrib_types: - int j: - float + - float_expression jatom: - int jmtd: @@ -392,7 +393,7 @@ attrib_types: kinenergy: - float kmax: - - float + - float_expression kpoint: - int l: @@ -438,17 +439,17 @@ attrib_types: lnonsphr: - int locx1: - - float + - float_expression locx2: - - float + - float_expression locy1: - - float + - float_expression locy2: - - float + - float_expression logderivmt: - float logincrement: - - float + - float_expression lostelectrons: - float lpr: @@ -456,31 +457,31 @@ attrib_types: lwb: - switch m: - - float + - float_expression m_cyl: - int magfield: - float magmom: - - float + - float_expression maxeigenval: - - float + - float_expression maxenergy: - - float + - float_expression maxiterbroyd: - int maxtimetostartiter: - - float + - float_expression memorypernode: - string message: - string mindistance: - - float + - float_expression mineigenval: - - float + - float_expression minenergy: - - float + - float_expression mix_b: - float mm: @@ -565,6 +566,7 @@ attrib_types: - switch phi: - float + - float_expression plot_charge: - switch plot_rho: @@ -591,7 +593,7 @@ attrib_types: qz: - int radius: - - float + - float_expression relativisticcorrections: - switch relaxxyz: @@ -602,17 +604,17 @@ attrib_types: - float - int scale: - - float + - float_expression score: - switch secvar: - switch sig_b_1: - - float + - float_expression sig_b_2: - - float + - float_expression sigma: - - float + - float_expression slice: - switch soc66: @@ -626,13 +628,13 @@ attrib_types: spin: - int spindown: - - float + - float_expression spindowncharge: - float spinf: - - float + - float_expression spinup: - - float + - float_expression spinupcharge: - float sso_opt: @@ -647,20 +649,22 @@ attrib_types: - switch theta: - float + - float_expression thetad: - float thetaj: - - float + - float_expression time: - string total: - float tworkf: - - float + - float_expression type: - string u: - float + - float_expression uindex: - int unitcell: @@ -678,9 +682,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - float + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -696,6 +701,7 @@ attrib_types: - float weight: - float + - float_expression weightscale: - float x: @@ -715,7 +721,7 @@ attrib_types: zrfs1: - switch zsigma: - - float + - float_expression inp_version: '0.27' input_tag: inputData iteration_other_attribs: @@ -2347,7 +2353,7 @@ simple_elements: abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2375,7 +2381,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression kpoint: - length: 3 type: @@ -2395,31 +2401,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_28_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_28_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_28_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_28_.yml index fb7a3c6ca..739b013f6 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_28_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_28_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -69,7 +69,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -90,7 +90,7 @@ _basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -135,7 +135,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -191,7 +191,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -212,7 +212,7 @@ _input_basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -252,7 +252,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression angles: - int atomicnumber: @@ -264,15 +264,15 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression bmt: - switch branch: @@ -329,9 +329,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -345,9 +345,9 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: @@ -361,9 +361,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -382,9 +382,9 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string flag: @@ -404,9 +404,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -451,7 +451,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -469,7 +469,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -527,17 +527,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -545,17 +545,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -563,7 +563,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -571,11 +571,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -670,7 +670,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -699,7 +699,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -710,7 +710,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -720,11 +720,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -742,14 +742,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -770,11 +769,11 @@ attrib_types: - switch theta: - float - - string + - float_expression thetad: - string thetaj: - - string + - float_expression time: - string tolerance: @@ -782,12 +781,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -807,9 +806,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -829,7 +829,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -850,7 +850,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.28' input_tag: inputData iteration_other_attribs: @@ -2496,15 +2496,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2512,7 +2512,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2536,7 +2536,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2550,9 +2550,9 @@ simple_elements: type: - float q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2564,38 +2564,38 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_29_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_29_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_29_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_29_.yml index 7e6b3df25..b3977bab9 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_29_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_29_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -77,7 +77,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -102,7 +102,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -147,7 +147,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -211,7 +211,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -236,7 +236,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -276,7 +276,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -290,19 +290,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -362,9 +362,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -378,16 +378,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -395,9 +395,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -417,13 +417,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -433,9 +433,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - int form66: @@ -449,9 +449,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -498,7 +498,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -516,7 +516,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -578,17 +578,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -596,17 +596,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -614,7 +614,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -622,11 +622,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -727,7 +727,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -758,7 +758,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -769,7 +769,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -779,11 +779,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -801,14 +801,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -833,9 +832,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -843,12 +842,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -868,12 +867,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -892,7 +892,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -911,7 +911,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.29' input_tag: inputData iteration_other_attribs: @@ -2588,15 +2588,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2604,7 +2604,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2632,7 +2632,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2646,13 +2646,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2664,31 +2664,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2699,7 +2699,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_30_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_30_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_30_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_30_.yml index 2f8e77445..1e37be914 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_30_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_30_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -81,7 +81,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -106,7 +106,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -151,7 +151,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -219,7 +219,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -244,7 +244,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -284,7 +284,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -298,19 +298,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -370,9 +370,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -386,16 +386,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -403,9 +403,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -431,13 +431,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -447,9 +447,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -463,9 +463,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -512,7 +512,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -530,7 +530,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -592,17 +592,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -610,17 +610,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -628,7 +628,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -636,11 +636,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -741,7 +741,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -753,7 +753,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -772,7 +772,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -783,7 +783,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -793,11 +793,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -815,14 +815,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -847,9 +846,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -857,12 +856,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -882,12 +881,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -906,7 +906,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -925,7 +925,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.30' input_tag: inputData iteration_other_attribs: @@ -2608,15 +2608,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2624,7 +2624,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2652,7 +2652,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2666,13 +2666,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2684,31 +2684,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2719,7 +2719,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_31_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_31_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_31_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_31_.yml index 716b39db6..3a061f6b5 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_31_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_31_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -81,7 +81,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -106,7 +106,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -151,7 +151,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -219,7 +219,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -244,7 +244,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -284,7 +284,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -298,19 +298,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -370,9 +370,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -386,16 +386,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -403,9 +403,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -431,13 +431,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -447,9 +447,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -463,9 +463,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -512,7 +512,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -530,7 +530,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -592,17 +592,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -610,17 +610,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -628,7 +628,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -636,11 +636,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -741,7 +741,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -753,7 +753,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -772,7 +772,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -783,7 +783,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -793,11 +793,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -815,14 +815,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -847,9 +846,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -857,12 +856,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -882,12 +881,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -906,7 +906,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -925,7 +925,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.31' input_tag: inputData iteration_other_attribs: @@ -2608,15 +2608,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2624,7 +2624,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2652,7 +2652,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2666,13 +2666,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2684,31 +2684,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2719,7 +2719,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_32_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_32_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_32_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_32_.yml index 3ae03125b..fe7ff932b 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_32_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_32_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -89,11 +89,11 @@ _basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -128,7 +128,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -181,7 +181,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -257,11 +257,11 @@ _input_basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -296,7 +296,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -346,8 +346,7 @@ attrib_types: all_atoms: - switch alpha: - - float - - string + - float_expression alpha_ex: - float analytical_cont: @@ -363,13 +362,13 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch banddos: @@ -377,8 +376,7 @@ attrib_types: bands: - int beta: - - float - - string + - float_expression beta_ex: - float bmt: @@ -437,9 +435,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression eb: - float ederiv: @@ -455,18 +453,16 @@ attrib_types: element: - string ellow: - - float - - string + - float_expression elup: - - float - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -474,9 +470,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression et: - float etot_correlation: @@ -505,13 +501,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression file: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -525,9 +521,9 @@ attrib_types: flipspintheta: - string force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -543,9 +539,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression grid: - string gridpoints: @@ -600,7 +596,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jdos: @@ -625,7 +621,7 @@ attrib_types: - float - string kmax: - - string + - float_expression kpoint: - int l: @@ -711,17 +707,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -729,19 +725,19 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int mag_scale: - - string + - float_expression magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -749,7 +745,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -759,11 +755,11 @@ attrib_types: mincalcdistance: - float mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minmatdistance: - float minoccdistance: @@ -773,9 +769,9 @@ attrib_types: minspinup: - int mix_b: - - string + - float_expression mix_relaxweightoffd: - - string + - float_expression mixparam: - float mm: @@ -893,7 +889,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -905,7 +901,7 @@ attrib_types: potential: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -924,7 +920,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -938,7 +934,7 @@ attrib_types: - int - switch scale: - - string + - float_expression secvar: - switch select: @@ -946,12 +942,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - float - - string + - float_expression slice: - switch soc66: @@ -967,14 +962,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -999,9 +993,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -1011,14 +1005,14 @@ attrib_types: twod: - switch tworkf: - - string + - float_expression type: - string typemt: - int u: - float - - string + - float_expression uindex: - int unfoldband: @@ -1038,12 +1032,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -1063,7 +1058,7 @@ attrib_types: vm: - int vol: - - string + - float_expression vzinf: - float vzir: @@ -1071,10 +1066,10 @@ attrib_types: wannier: - switch warp_factor: - - string + - float_expression weight: - float - - string + - float_expression weightscale: - float x: @@ -1092,7 +1087,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.32' input_tag: inputData iteration_other_attribs: @@ -2878,15 +2873,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2894,7 +2889,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2930,7 +2925,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2938,7 +2933,7 @@ simple_elements: kpoint: - length: 3 type: - - string + - float_expression layer: - length: 1 type: @@ -2952,13 +2947,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2970,31 +2965,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_33_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_33_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_33_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_33_.yml index 690e63e25..b9143cf34 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_33_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_33_.yml @@ -2971,13 +2971,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_34_.yml b/tests/test_schema_dict/test_outschema_dict_0_29_0_34_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_34_.yml rename to tests/test_schema_dict/test_outschema_dict_0_29_0_34_.yml index 5c28b0302..55bcc3f3a 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_29_0_34_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_29_0_34_.yml @@ -2987,13 +2987,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_27_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_27_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_27_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_27_.yml index 09c65311b..86b11f54e 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_27_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_27_.yml @@ -212,7 +212,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - float + - float_expression angles: - int atomicnumber: @@ -222,13 +222,13 @@ attrib_types: autocomp: - switch b_cons_x: - - float + - float_expression b_cons_y: - - float + - float_expression band: - switch beta: - - float + - float_expression bmt: - switch branch: @@ -271,9 +271,9 @@ attrib_types: dos: - switch dtilda: - - float + - float_expression dvac: - - float + - float_expression ederiv: - int eig66: @@ -283,17 +283,17 @@ attrib_types: element: - string ellow: - - float + - float_expression elup: - - float + - float_expression energy: - float eonly: - switch epsdisp: - - float + - float_expression epsforce: - - float + - float_expression ev: - switch ev-sum: @@ -308,9 +308,9 @@ attrib_types: f_z: - float fermismearingenergy: - - float + - float_expression fermismearingtemp: - - float + - float_expression filename: - string flag: @@ -328,9 +328,9 @@ attrib_types: gamma: - switch gmax: - - float + - float_expression gmaxxc: - - float + - float_expression gridpoints: - int gw: @@ -375,6 +375,7 @@ attrib_types: - int j: - float + - float_expression jatom: - int jmtd: @@ -392,7 +393,7 @@ attrib_types: kinenergy: - float kmax: - - float + - float_expression kpoint: - int l: @@ -438,17 +439,17 @@ attrib_types: lnonsphr: - int locx1: - - float + - float_expression locx2: - - float + - float_expression locy1: - - float + - float_expression locy2: - - float + - float_expression logderivmt: - float logincrement: - - float + - float_expression lostelectrons: - float lpr: @@ -456,31 +457,31 @@ attrib_types: lwb: - switch m: - - float + - float_expression m_cyl: - int magfield: - float magmom: - - float + - float_expression maxeigenval: - - float + - float_expression maxenergy: - - float + - float_expression maxiterbroyd: - int maxtimetostartiter: - - float + - float_expression memorypernode: - string message: - string mindistance: - - float + - float_expression mineigenval: - - float + - float_expression minenergy: - - float + - float_expression mix_b: - float mm: @@ -565,6 +566,7 @@ attrib_types: - switch phi: - float + - float_expression plot_charge: - switch plot_rho: @@ -591,7 +593,7 @@ attrib_types: qz: - int radius: - - float + - float_expression relativisticcorrections: - switch relaxxyz: @@ -602,17 +604,17 @@ attrib_types: - float - int scale: - - float + - float_expression score: - switch secvar: - switch sig_b_1: - - float + - float_expression sig_b_2: - - float + - float_expression sigma: - - float + - float_expression slice: - switch soc66: @@ -626,13 +628,13 @@ attrib_types: spin: - int spindown: - - float + - float_expression spindowncharge: - float spinf: - - float + - float_expression spinup: - - float + - float_expression spinupcharge: - float sso_opt: @@ -647,20 +649,22 @@ attrib_types: - switch theta: - float + - float_expression thetad: - float thetaj: - - float + - float_expression time: - string total: - float tworkf: - - float + - float_expression type: - string u: - float + - float_expression uindex: - int unitcell: @@ -678,9 +682,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - float + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -696,6 +701,7 @@ attrib_types: - float weight: - float + - float_expression weightscale: - float x: @@ -715,7 +721,7 @@ attrib_types: zrfs1: - switch zsigma: - - float + - float_expression inp_version: '0.27' input_tag: inputData iteration_other_attribs: @@ -2347,7 +2353,7 @@ simple_elements: abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2375,7 +2381,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression kpoint: - length: 3 type: @@ -2395,31 +2401,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_28_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_28_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_28_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_28_.yml index 4e63d5c78..06e614029 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_28_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_28_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -69,7 +69,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -90,7 +90,7 @@ _basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -135,7 +135,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -191,7 +191,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -212,7 +212,7 @@ _input_basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -252,7 +252,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression angles: - int atomicnumber: @@ -264,15 +264,15 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression bmt: - switch branch: @@ -329,9 +329,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -345,9 +345,9 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: @@ -361,9 +361,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -382,9 +382,9 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string flag: @@ -404,9 +404,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -451,7 +451,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -469,7 +469,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -527,17 +527,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -545,17 +545,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -563,7 +563,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -571,11 +571,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -670,7 +670,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -699,7 +699,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -710,7 +710,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -720,11 +720,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -742,14 +742,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -770,11 +769,11 @@ attrib_types: - switch theta: - float - - string + - float_expression thetad: - string thetaj: - - string + - float_expression time: - string tolerance: @@ -782,12 +781,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -807,9 +806,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -829,7 +829,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -850,7 +850,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.28' input_tag: inputData iteration_other_attribs: @@ -2496,15 +2496,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2512,7 +2512,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2536,7 +2536,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2550,9 +2550,9 @@ simple_elements: type: - float q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2564,38 +2564,38 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_29_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_29_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_29_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_29_.yml index 7268a70e0..2d93ffccd 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_29_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_29_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -77,7 +77,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -102,7 +102,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -147,7 +147,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -211,7 +211,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -236,7 +236,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -276,7 +276,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -290,19 +290,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -362,9 +362,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -378,16 +378,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -395,9 +395,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -417,13 +417,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -433,9 +433,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - int form66: @@ -449,9 +449,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -498,7 +498,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -516,7 +516,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -578,17 +578,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -596,17 +596,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -614,7 +614,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -622,11 +622,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -727,7 +727,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -758,7 +758,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -769,7 +769,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -779,11 +779,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -801,14 +801,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -833,9 +832,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -843,12 +842,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -868,12 +867,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -892,7 +892,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -911,7 +911,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.29' input_tag: inputData iteration_other_attribs: @@ -2588,15 +2588,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2604,7 +2604,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2632,7 +2632,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2646,13 +2646,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2664,31 +2664,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2699,7 +2699,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_30_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_30_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_30_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_30_.yml index adb3815e7..7d6f7df2a 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_30_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_30_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -81,7 +81,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -106,7 +106,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -151,7 +151,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -219,7 +219,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -244,7 +244,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -284,7 +284,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -298,19 +298,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -370,9 +370,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -386,16 +386,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -403,9 +403,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -431,13 +431,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -447,9 +447,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -463,9 +463,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -512,7 +512,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -530,7 +530,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -592,17 +592,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -610,17 +610,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -628,7 +628,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -636,11 +636,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -741,7 +741,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -753,7 +753,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -772,7 +772,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -783,7 +783,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -793,11 +793,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -815,14 +815,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -847,9 +846,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -857,12 +856,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -882,12 +881,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -906,7 +906,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -925,7 +925,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.30' input_tag: inputData iteration_other_attribs: @@ -2608,15 +2608,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2624,7 +2624,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2652,7 +2652,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2666,13 +2666,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2684,31 +2684,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2719,7 +2719,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_31_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_31_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_31_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_31_.yml index eb000a614..c62df6266 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_31_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_31_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -81,7 +81,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -106,7 +106,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -151,7 +151,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -219,7 +219,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -244,7 +244,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -284,7 +284,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -298,19 +298,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -370,9 +370,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -386,16 +386,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -403,9 +403,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -431,13 +431,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -447,9 +447,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -463,9 +463,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -512,7 +512,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -530,7 +530,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -592,17 +592,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -610,17 +610,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -628,7 +628,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -636,11 +636,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -741,7 +741,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -753,7 +753,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -772,7 +772,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -783,7 +783,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -793,11 +793,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -815,14 +815,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -847,9 +846,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -857,12 +856,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -882,12 +881,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -906,7 +906,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -925,7 +925,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.31' input_tag: inputData iteration_other_attribs: @@ -2608,15 +2608,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2624,7 +2624,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2652,7 +2652,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2666,13 +2666,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2684,31 +2684,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2719,7 +2719,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_32_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_32_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_32_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_32_.yml index 7c841574f..ffb1ee64c 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_32_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_32_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -89,11 +89,11 @@ _basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -128,7 +128,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -181,7 +181,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -257,11 +257,11 @@ _input_basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -296,7 +296,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -346,8 +346,7 @@ attrib_types: all_atoms: - switch alpha: - - float - - string + - float_expression alpha_ex: - float analytical_cont: @@ -363,13 +362,13 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch banddos: @@ -377,8 +376,7 @@ attrib_types: bands: - int beta: - - float - - string + - float_expression beta_ex: - float bmt: @@ -437,9 +435,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression eb: - float ederiv: @@ -455,18 +453,16 @@ attrib_types: element: - string ellow: - - float - - string + - float_expression elup: - - float - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -474,9 +470,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression et: - float etot_correlation: @@ -505,13 +501,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression file: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -525,9 +521,9 @@ attrib_types: flipspintheta: - string force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -543,9 +539,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression grid: - string gridpoints: @@ -600,7 +596,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jdos: @@ -625,7 +621,7 @@ attrib_types: - float - string kmax: - - string + - float_expression kpoint: - int l: @@ -711,17 +707,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -729,19 +725,19 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int mag_scale: - - string + - float_expression magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -749,7 +745,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -759,11 +755,11 @@ attrib_types: mincalcdistance: - float mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minmatdistance: - float minoccdistance: @@ -773,9 +769,9 @@ attrib_types: minspinup: - int mix_b: - - string + - float_expression mix_relaxweightoffd: - - string + - float_expression mixparam: - float mm: @@ -893,7 +889,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -905,7 +901,7 @@ attrib_types: potential: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -924,7 +920,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -938,7 +934,7 @@ attrib_types: - int - switch scale: - - string + - float_expression secvar: - switch select: @@ -946,12 +942,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - float - - string + - float_expression slice: - switch soc66: @@ -967,14 +962,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -999,9 +993,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -1011,14 +1005,14 @@ attrib_types: twod: - switch tworkf: - - string + - float_expression type: - string typemt: - int u: - float - - string + - float_expression uindex: - int unfoldband: @@ -1038,12 +1032,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -1063,7 +1058,7 @@ attrib_types: vm: - int vol: - - string + - float_expression vzinf: - float vzir: @@ -1071,10 +1066,10 @@ attrib_types: wannier: - switch warp_factor: - - string + - float_expression weight: - float - - string + - float_expression weightscale: - float x: @@ -1092,7 +1087,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.32' input_tag: inputData iteration_other_attribs: @@ -2878,15 +2873,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2894,7 +2889,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2930,7 +2925,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2938,7 +2933,7 @@ simple_elements: kpoint: - length: 3 type: - - string + - float_expression layer: - length: 1 type: @@ -2952,13 +2947,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2970,31 +2965,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_33_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_33_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_33_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_33_.yml index b691eb7a8..cc47bcfb8 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_33_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_33_.yml @@ -2971,13 +2971,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_34_.yml b/tests/test_schema_dict/test_outschema_dict_0_30_0_34_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_34_.yml rename to tests/test_schema_dict/test_outschema_dict_0_30_0_34_.yml index 4ac36e5ec..54937ff3d 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_30_0_34_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_30_0_34_.yml @@ -2987,13 +2987,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_27_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_27_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_27_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_27_.yml index 1b1f558f8..e39227fc2 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_27_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_27_.yml @@ -212,7 +212,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - float + - float_expression angles: - int atomicnumber: @@ -222,13 +222,13 @@ attrib_types: autocomp: - switch b_cons_x: - - float + - float_expression b_cons_y: - - float + - float_expression band: - switch beta: - - float + - float_expression bmt: - switch branch: @@ -271,9 +271,9 @@ attrib_types: dos: - switch dtilda: - - float + - float_expression dvac: - - float + - float_expression ederiv: - int eig66: @@ -283,17 +283,17 @@ attrib_types: element: - string ellow: - - float + - float_expression elup: - - float + - float_expression energy: - float eonly: - switch epsdisp: - - float + - float_expression epsforce: - - float + - float_expression ev: - switch ev-sum: @@ -308,9 +308,9 @@ attrib_types: f_z: - float fermismearingenergy: - - float + - float_expression fermismearingtemp: - - float + - float_expression filename: - string flag: @@ -328,9 +328,9 @@ attrib_types: gamma: - switch gmax: - - float + - float_expression gmaxxc: - - float + - float_expression gridpoints: - int gw: @@ -375,6 +375,7 @@ attrib_types: - int j: - float + - float_expression jatom: - int jmtd: @@ -392,7 +393,7 @@ attrib_types: kinenergy: - float kmax: - - float + - float_expression kpoint: - int l: @@ -438,17 +439,17 @@ attrib_types: lnonsphr: - int locx1: - - float + - float_expression locx2: - - float + - float_expression locy1: - - float + - float_expression locy2: - - float + - float_expression logderivmt: - float logincrement: - - float + - float_expression lostelectrons: - float lpr: @@ -456,31 +457,31 @@ attrib_types: lwb: - switch m: - - float + - float_expression m_cyl: - int magfield: - float magmom: - - float + - float_expression maxeigenval: - - float + - float_expression maxenergy: - - float + - float_expression maxiterbroyd: - int maxtimetostartiter: - - float + - float_expression memorypernode: - string message: - string mindistance: - - float + - float_expression mineigenval: - - float + - float_expression minenergy: - - float + - float_expression mix_b: - float mm: @@ -565,6 +566,7 @@ attrib_types: - switch phi: - float + - float_expression plot_charge: - switch plot_rho: @@ -591,7 +593,7 @@ attrib_types: qz: - int radius: - - float + - float_expression relativisticcorrections: - switch relaxxyz: @@ -602,17 +604,17 @@ attrib_types: - float - int scale: - - float + - float_expression score: - switch secvar: - switch sig_b_1: - - float + - float_expression sig_b_2: - - float + - float_expression sigma: - - float + - float_expression slice: - switch soc66: @@ -626,13 +628,13 @@ attrib_types: spin: - int spindown: - - float + - float_expression spindowncharge: - float spinf: - - float + - float_expression spinup: - - float + - float_expression spinupcharge: - float sso_opt: @@ -647,20 +649,22 @@ attrib_types: - switch theta: - float + - float_expression thetad: - float thetaj: - - float + - float_expression time: - string total: - float tworkf: - - float + - float_expression type: - string u: - float + - float_expression uindex: - int unitcell: @@ -678,9 +682,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - float + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -696,6 +701,7 @@ attrib_types: - float weight: - float + - float_expression weightscale: - float x: @@ -715,7 +721,7 @@ attrib_types: zrfs1: - switch zsigma: - - float + - float_expression inp_version: '0.27' input_tag: inputData iteration_other_attribs: @@ -2347,7 +2353,7 @@ simple_elements: abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2375,7 +2381,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression kpoint: - length: 3 type: @@ -2395,31 +2401,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_28_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_28_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_28_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_28_.yml index 4d0b3c32f..58eecc09f 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_28_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_28_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -69,7 +69,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -90,7 +90,7 @@ _basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -135,7 +135,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -191,7 +191,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -212,7 +212,7 @@ _input_basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -252,7 +252,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression angles: - int atomicnumber: @@ -264,15 +264,15 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression bmt: - switch branch: @@ -329,9 +329,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -345,9 +345,9 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: @@ -361,9 +361,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -382,9 +382,9 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string flag: @@ -404,9 +404,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -451,7 +451,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -469,7 +469,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -527,17 +527,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -545,17 +545,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -563,7 +563,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -571,11 +571,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -670,7 +670,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -699,7 +699,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -710,7 +710,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -720,11 +720,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -742,14 +742,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -770,11 +769,11 @@ attrib_types: - switch theta: - float - - string + - float_expression thetad: - string thetaj: - - string + - float_expression time: - string tolerance: @@ -782,12 +781,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -807,9 +806,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -829,7 +829,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -850,7 +850,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.28' input_tag: inputData iteration_other_attribs: @@ -2496,15 +2496,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2512,7 +2512,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2536,7 +2536,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2550,9 +2550,9 @@ simple_elements: type: - float q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2564,38 +2564,38 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_29_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_29_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_29_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_29_.yml index 9c0561d98..3a4d29221 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_29_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_29_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -77,7 +77,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -102,7 +102,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -147,7 +147,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -211,7 +211,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -236,7 +236,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -276,7 +276,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -290,19 +290,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -362,9 +362,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -378,16 +378,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -395,9 +395,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -417,13 +417,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -433,9 +433,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - int form66: @@ -449,9 +449,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -498,7 +498,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -516,7 +516,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -578,17 +578,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -596,17 +596,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -614,7 +614,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -622,11 +622,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -727,7 +727,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -758,7 +758,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -769,7 +769,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -779,11 +779,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -801,14 +801,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -833,9 +832,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -843,12 +842,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -868,12 +867,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -892,7 +892,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -911,7 +911,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.29' input_tag: inputData iteration_other_attribs: @@ -2588,15 +2588,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2604,7 +2604,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2632,7 +2632,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2646,13 +2646,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2664,31 +2664,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2699,7 +2699,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_30_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_30_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_30_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_30_.yml index 3266d99a6..05d72a01c 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_30_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_30_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -81,7 +81,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -106,7 +106,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -151,7 +151,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -219,7 +219,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -244,7 +244,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -284,7 +284,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -298,19 +298,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -370,9 +370,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -386,16 +386,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -403,9 +403,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -431,13 +431,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -447,9 +447,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -463,9 +463,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -512,7 +512,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -530,7 +530,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -592,17 +592,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -610,17 +610,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -628,7 +628,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -636,11 +636,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -741,7 +741,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -753,7 +753,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -772,7 +772,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -783,7 +783,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -793,11 +793,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -815,14 +815,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -847,9 +846,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -857,12 +856,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -882,12 +881,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -906,7 +906,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -925,7 +925,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.30' input_tag: inputData iteration_other_attribs: @@ -2608,15 +2608,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2624,7 +2624,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2652,7 +2652,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2666,13 +2666,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2684,31 +2684,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2719,7 +2719,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_31_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_31_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_31_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_31_.yml index c86ac77a3..7f49a983b 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_31_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_31_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -81,7 +81,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -106,7 +106,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -151,7 +151,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -219,7 +219,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -244,7 +244,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -284,7 +284,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -298,19 +298,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -370,9 +370,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -386,16 +386,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -403,9 +403,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -431,13 +431,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -447,9 +447,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -463,9 +463,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -512,7 +512,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -530,7 +530,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -592,17 +592,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -610,17 +610,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -628,7 +628,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -636,11 +636,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -741,7 +741,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -753,7 +753,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -772,7 +772,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -783,7 +783,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -793,11 +793,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression slice: - switch soc66: @@ -815,14 +815,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -847,9 +846,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -857,12 +856,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -882,12 +881,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -906,7 +906,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -925,7 +925,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.31' input_tag: inputData iteration_other_attribs: @@ -2608,15 +2608,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2624,7 +2624,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2652,7 +2652,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2666,13 +2666,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2684,31 +2684,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -2719,7 +2719,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_32_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_32_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_32_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_32_.yml index 4d40552dd..f9a997f71 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_32_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_32_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -89,11 +89,11 @@ _basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -128,7 +128,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -181,7 +181,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -257,11 +257,11 @@ _input_basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -296,7 +296,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -346,8 +346,7 @@ attrib_types: all_atoms: - switch alpha: - - float - - string + - float_expression alpha_ex: - float analytical_cont: @@ -363,13 +362,13 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch banddos: @@ -377,8 +376,7 @@ attrib_types: bands: - int beta: - - float - - string + - float_expression beta_ex: - float bmt: @@ -437,9 +435,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression eb: - float ederiv: @@ -455,18 +453,16 @@ attrib_types: element: - string ellow: - - float - - string + - float_expression elup: - - float - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -474,9 +470,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression et: - float etot_correlation: @@ -505,13 +501,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression file: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -525,9 +521,9 @@ attrib_types: flipspintheta: - string force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -543,9 +539,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression grid: - string gridpoints: @@ -600,7 +596,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jdos: @@ -625,7 +621,7 @@ attrib_types: - float - string kmax: - - string + - float_expression kpoint: - int l: @@ -711,17 +707,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -729,19 +725,19 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int mag_scale: - - string + - float_expression magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -749,7 +745,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -759,11 +755,11 @@ attrib_types: mincalcdistance: - float mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minmatdistance: - float minoccdistance: @@ -773,9 +769,9 @@ attrib_types: minspinup: - int mix_b: - - string + - float_expression mix_relaxweightoffd: - - string + - float_expression mixparam: - float mm: @@ -893,7 +889,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -905,7 +901,7 @@ attrib_types: potential: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -924,7 +920,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -938,7 +934,7 @@ attrib_types: - int - switch scale: - - string + - float_expression secvar: - switch select: @@ -946,12 +942,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - float - - string + - float_expression slice: - switch soc66: @@ -967,14 +962,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -999,9 +993,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -1011,14 +1005,14 @@ attrib_types: twod: - switch tworkf: - - string + - float_expression type: - string typemt: - int u: - float - - string + - float_expression uindex: - int unfoldband: @@ -1038,12 +1032,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -1063,7 +1058,7 @@ attrib_types: vm: - int vol: - - string + - float_expression vzinf: - float vzir: @@ -1071,10 +1066,10 @@ attrib_types: wannier: - switch warp_factor: - - string + - float_expression weight: - float - - string + - float_expression weightscale: - float x: @@ -1092,7 +1087,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.32' input_tag: inputData iteration_other_attribs: @@ -2878,15 +2873,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2894,7 +2889,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2930,7 +2925,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2938,7 +2933,7 @@ simple_elements: kpoint: - length: 3 type: - - string + - float_expression layer: - length: 1 type: @@ -2952,13 +2947,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2970,31 +2965,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_33_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_33_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_33_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_33_.yml index 143bfdf4c..eb1be8aac 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_33_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_33_.yml @@ -2971,13 +2971,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_34_.yml b/tests/test_schema_dict/test_outschema_dict_0_31_0_34_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_34_.yml rename to tests/test_schema_dict/test_outschema_dict_0_31_0_34_.yml index be24dcb9e..43bf66e56 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_31_0_34_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_31_0_34_.yml @@ -2987,13 +2987,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_27_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_27_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_27_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_27_.yml index 4c658b105..ae61f1571 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_27_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_27_.yml @@ -216,7 +216,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - float + - float_expression angles: - int atomicnumber: @@ -226,13 +226,13 @@ attrib_types: autocomp: - switch b_cons_x: - - float + - float_expression b_cons_y: - - float + - float_expression band: - switch beta: - - float + - float_expression bmt: - switch branch: @@ -277,9 +277,9 @@ attrib_types: dos: - switch dtilda: - - float + - float_expression dvac: - - float + - float_expression ederiv: - int eig66: @@ -289,17 +289,17 @@ attrib_types: element: - string ellow: - - float + - float_expression elup: - - float + - float_expression energy: - float eonly: - switch epsdisp: - - float + - float_expression epsforce: - - float + - float_expression ev: - switch ev-sum: @@ -314,9 +314,9 @@ attrib_types: f_z: - float fermismearingenergy: - - float + - float_expression fermismearingtemp: - - float + - float_expression filename: - string flag: @@ -334,9 +334,9 @@ attrib_types: gamma: - switch gmax: - - float + - float_expression gmaxxc: - - float + - float_expression gridpoints: - int gw: @@ -383,6 +383,7 @@ attrib_types: - int j: - float + - float_expression jatom: - int jmtd: @@ -400,7 +401,7 @@ attrib_types: kinenergy: - float kmax: - - float + - float_expression kpoint: - int l: @@ -446,17 +447,17 @@ attrib_types: lnonsphr: - int locx1: - - float + - float_expression locx2: - - float + - float_expression locy1: - - float + - float_expression locy2: - - float + - float_expression logderivmt: - float logincrement: - - float + - float_expression lostelectrons: - float lpr: @@ -464,31 +465,31 @@ attrib_types: lwb: - switch m: - - float + - float_expression m_cyl: - int magfield: - float magmom: - - float + - float_expression maxeigenval: - - float + - float_expression maxenergy: - - float + - float_expression maxiterbroyd: - int maxtimetostartiter: - - float + - float_expression memorypernode: - string message: - string mindistance: - - float + - float_expression mineigenval: - - float + - float_expression minenergy: - - float + - float_expression mix_b: - float mm: @@ -573,6 +574,7 @@ attrib_types: - switch phi: - float + - float_expression plot_charge: - switch plot_rho: @@ -599,7 +601,7 @@ attrib_types: qz: - int radius: - - float + - float_expression relativisticcorrections: - switch relaxxyz: @@ -610,17 +612,17 @@ attrib_types: - float - int scale: - - float + - float_expression score: - switch secvar: - switch sig_b_1: - - float + - float_expression sig_b_2: - - float + - float_expression sigma: - - float + - float_expression sigma_x: - float sigma_y: @@ -640,13 +642,13 @@ attrib_types: spin: - int spindown: - - float + - float_expression spindowncharge: - float spinf: - - float + - float_expression spinup: - - float + - float_expression spinupcharge: - float sso_opt: @@ -661,20 +663,22 @@ attrib_types: - switch theta: - float + - float_expression thetad: - float thetaj: - - float + - float_expression time: - string total: - float tworkf: - - float + - float_expression type: - string u: - float + - float_expression uindex: - int unitcell: @@ -692,9 +696,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - float + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -710,6 +715,7 @@ attrib_types: - float weight: - float + - float_expression weightscale: - float x: @@ -729,7 +735,7 @@ attrib_types: zrfs1: - switch zsigma: - - float + - float_expression inp_version: '0.27' input_tag: fleurInput iteration_other_attribs: @@ -2664,7 +2670,7 @@ simple_elements: abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2692,7 +2698,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression kpoint: - length: 3 type: @@ -2712,31 +2718,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_28_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_28_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_28_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_28_.yml index 1a9bbca2a..deb73e88a 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_28_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_28_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -73,7 +73,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -94,7 +94,7 @@ _basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -139,7 +139,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -195,7 +195,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -216,7 +216,7 @@ _input_basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -256,7 +256,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression angles: - int atomicnumber: @@ -268,15 +268,15 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression bmt: - switch branch: @@ -335,9 +335,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -351,9 +351,9 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: @@ -367,9 +367,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -388,9 +388,9 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string flag: @@ -410,9 +410,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -459,7 +459,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -477,7 +477,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -535,17 +535,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -553,17 +553,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -571,7 +571,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -579,11 +579,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -678,7 +678,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -707,7 +707,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -718,7 +718,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -728,11 +728,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -756,14 +756,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -784,11 +783,11 @@ attrib_types: - switch theta: - float - - string + - float_expression thetad: - string thetaj: - - string + - float_expression time: - string tolerance: @@ -796,12 +795,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -821,9 +820,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -843,7 +843,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -864,7 +864,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.28' input_tag: fleurInput iteration_other_attribs: @@ -2813,15 +2813,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2829,7 +2829,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2853,7 +2853,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2867,9 +2867,9 @@ simple_elements: type: - float q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2881,38 +2881,38 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_29_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_29_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_29_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_29_.yml index 004351e2c..e05272b6f 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_29_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_29_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -81,7 +81,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -106,7 +106,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -151,7 +151,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -215,7 +215,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -240,7 +240,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -280,7 +280,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -294,19 +294,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -368,9 +368,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -384,16 +384,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -401,9 +401,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -423,13 +423,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -439,9 +439,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - int form66: @@ -455,9 +455,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -506,7 +506,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -524,7 +524,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -586,17 +586,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -604,17 +604,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -622,7 +622,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -630,11 +630,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -735,7 +735,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -766,7 +766,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -777,7 +777,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -787,11 +787,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -815,14 +815,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -847,9 +846,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -857,12 +856,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -882,12 +881,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -906,7 +906,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -925,7 +925,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.29' input_tag: fleurInput iteration_other_attribs: @@ -2905,15 +2905,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2921,7 +2921,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2949,7 +2949,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2963,13 +2963,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2981,31 +2981,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -3016,7 +3016,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_30_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_30_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_30_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_30_.yml index 99c046c48..fe08f02f6 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_30_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_30_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -85,7 +85,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -110,7 +110,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -155,7 +155,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -223,7 +223,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -248,7 +248,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -288,7 +288,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -302,19 +302,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -376,9 +376,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -392,16 +392,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -409,9 +409,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -437,13 +437,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -453,9 +453,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -469,9 +469,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -520,7 +520,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -538,7 +538,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -600,17 +600,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -618,17 +618,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -636,7 +636,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -644,11 +644,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -749,7 +749,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -761,7 +761,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -780,7 +780,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -791,7 +791,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -801,11 +801,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -829,14 +829,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -861,9 +860,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -871,12 +870,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -896,12 +895,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -920,7 +920,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -939,7 +939,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.30' input_tag: fleurInput iteration_other_attribs: @@ -2925,15 +2925,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2941,7 +2941,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2969,7 +2969,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2983,13 +2983,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -3001,31 +3001,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -3036,7 +3036,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_31_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_31_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_31_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_31_.yml index 78e4118fb..727f1b5b4 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_31_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_31_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -85,7 +85,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -110,7 +110,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -155,7 +155,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -223,7 +223,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -248,7 +248,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -288,7 +288,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -302,19 +302,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -376,9 +376,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -392,16 +392,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -409,9 +409,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -437,13 +437,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -453,9 +453,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -469,9 +469,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -520,7 +520,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -538,7 +538,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -600,17 +600,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -618,17 +618,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -636,7 +636,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -644,11 +644,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -749,7 +749,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -761,7 +761,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -780,7 +780,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -791,7 +791,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -801,11 +801,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -829,14 +829,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -861,9 +860,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -871,12 +870,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -896,12 +895,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -920,7 +920,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -939,7 +939,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.31' input_tag: fleurInput iteration_other_attribs: @@ -2925,15 +2925,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2941,7 +2941,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2969,7 +2969,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2983,13 +2983,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -3001,31 +3001,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -3036,7 +3036,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_32_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_32_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_32_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_32_.yml index 8e3c8cde3..d8219cae4 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_32_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_32_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -93,11 +93,11 @@ _basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -132,7 +132,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -185,7 +185,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -261,11 +261,11 @@ _input_basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -300,7 +300,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -350,8 +350,7 @@ attrib_types: all_atoms: - switch alpha: - - float - - string + - float_expression alpha_ex: - float analytical_cont: @@ -367,13 +366,13 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch banddos: @@ -381,8 +380,7 @@ attrib_types: bands: - int beta: - - float - - string + - float_expression beta_ex: - float bmt: @@ -443,9 +441,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression eb: - float ederiv: @@ -461,18 +459,16 @@ attrib_types: element: - string ellow: - - float - - string + - float_expression elup: - - float - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -480,9 +476,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression et: - float etot_correlation: @@ -511,13 +507,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression file: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -531,9 +527,9 @@ attrib_types: flipspintheta: - string force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -549,9 +545,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression grid: - string gridpoints: @@ -608,7 +604,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jdos: @@ -633,7 +629,7 @@ attrib_types: - float - string kmax: - - string + - float_expression kpoint: - int l: @@ -719,17 +715,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -737,19 +733,19 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int mag_scale: - - string + - float_expression magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -757,7 +753,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -767,11 +763,11 @@ attrib_types: mincalcdistance: - float mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minmatdistance: - float minoccdistance: @@ -781,9 +777,9 @@ attrib_types: minspinup: - int mix_b: - - string + - float_expression mix_relaxweightoffd: - - string + - float_expression mixparam: - float mm: @@ -901,7 +897,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -913,7 +909,7 @@ attrib_types: potential: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -932,7 +928,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -946,7 +942,7 @@ attrib_types: - int - switch scale: - - string + - float_expression secvar: - switch select: @@ -954,12 +950,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - float - - string + - float_expression sigma_x: - float sigma_y: @@ -981,14 +976,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -1013,9 +1007,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -1025,14 +1019,14 @@ attrib_types: twod: - switch tworkf: - - string + - float_expression type: - string typemt: - int u: - float - - string + - float_expression uindex: - int unfoldband: @@ -1052,12 +1046,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -1077,7 +1072,7 @@ attrib_types: vm: - int vol: - - string + - float_expression vzinf: - float vzir: @@ -1085,10 +1080,10 @@ attrib_types: wannier: - switch warp_factor: - - string + - float_expression weight: - float - - string + - float_expression weightscale: - float x: @@ -1106,7 +1101,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.32' input_tag: fleurInput iteration_other_attribs: @@ -3195,15 +3190,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -3211,7 +3206,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -3247,7 +3242,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -3255,7 +3250,7 @@ simple_elements: kpoint: - length: 3 type: - - string + - float_expression layer: - length: 1 type: @@ -3269,13 +3264,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -3287,31 +3282,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_33_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_33_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_33_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_33_.yml index be05907ea..40725cd71 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_33_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_33_.yml @@ -3288,13 +3288,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_34_.yml b/tests/test_schema_dict/test_outschema_dict_0_33_0_34_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_34_.yml rename to tests/test_schema_dict/test_outschema_dict_0_33_0_34_.yml index d1b5a7074..d491b41fc 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_33_0_34_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_33_0_34_.yml @@ -3304,13 +3304,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_27_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_27_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_27_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_27_.yml index 1f3cbee0b..e6a24c47c 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_27_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_27_.yml @@ -220,7 +220,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - float + - float_expression angles: - int atomicnumber: @@ -230,13 +230,13 @@ attrib_types: autocomp: - switch b_cons_x: - - float + - float_expression b_cons_y: - - float + - float_expression band: - switch beta: - - float + - float_expression bmt: - switch branch: @@ -283,9 +283,9 @@ attrib_types: dos: - switch dtilda: - - float + - float_expression dvac: - - float + - float_expression ederiv: - int ef: @@ -299,17 +299,17 @@ attrib_types: element: - string ellow: - - float + - float_expression elup: - - float + - float_expression energy: - float eonly: - switch epsdisp: - - float + - float_expression epsforce: - - float + - float_expression ev: - switch ev-sum: @@ -324,9 +324,9 @@ attrib_types: f_z: - float fermismearingenergy: - - float + - float_expression fermismearingtemp: - - float + - float_expression filename: - string flag: @@ -344,9 +344,9 @@ attrib_types: gamma: - switch gmax: - - float + - float_expression gmaxxc: - - float + - float_expression gridpoints: - int gw: @@ -393,6 +393,7 @@ attrib_types: - int j: - float + - float_expression jatom: - int jmtd: @@ -410,7 +411,7 @@ attrib_types: kinenergy: - float kmax: - - float + - float_expression kpoint: - int l: @@ -456,17 +457,17 @@ attrib_types: lnonsphr: - int locx1: - - float + - float_expression locx2: - - float + - float_expression locy1: - - float + - float_expression locy2: - - float + - float_expression logderivmt: - float logincrement: - - float + - float_expression lostelectrons: - float lpr: @@ -474,31 +475,31 @@ attrib_types: lwb: - switch m: - - float + - float_expression m_cyl: - int magfield: - float magmom: - - float + - float_expression maxeigenval: - - float + - float_expression maxenergy: - - float + - float_expression maxiterbroyd: - int maxtimetostartiter: - - float + - float_expression memorypernode: - string message: - string mindistance: - - float + - float_expression mineigenval: - - float + - float_expression minenergy: - - float + - float_expression mix_b: - float mm: @@ -583,6 +584,7 @@ attrib_types: - switch phi: - float + - float_expression plot_charge: - switch plot_rho: @@ -609,7 +611,7 @@ attrib_types: qz: - int radius: - - float + - float_expression relativisticcorrections: - switch relaxxyz: @@ -620,17 +622,17 @@ attrib_types: - float - int scale: - - float + - float_expression score: - switch secvar: - switch sig_b_1: - - float + - float_expression sig_b_2: - - float + - float_expression sigma: - - float + - float_expression sigma_x: - float sigma_y: @@ -650,13 +652,13 @@ attrib_types: spin: - int spindown: - - float + - float_expression spindowncharge: - float spinf: - - float + - float_expression spinup: - - float + - float_expression spinupcharge: - float sso_opt: @@ -671,20 +673,22 @@ attrib_types: - switch theta: - float + - float_expression thetad: - float thetaj: - - float + - float_expression time: - string total: - float tworkf: - - float + - float_expression type: - string u: - float + - float_expression uindex: - int unitcell: @@ -702,9 +706,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - float + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -720,6 +725,7 @@ attrib_types: - float weight: - float + - float_expression weightscale: - float x: @@ -739,7 +745,7 @@ attrib_types: zrfs1: - switch zsigma: - - float + - float_expression inp_version: '0.27' input_tag: fleurInput iteration_other_attribs: @@ -2695,7 +2701,7 @@ simple_elements: abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2723,7 +2729,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression kpoint: - length: 3 type: @@ -2743,31 +2749,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_28_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_28_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_28_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_28_.yml index 39abbecc4..435211c94 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_28_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_28_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -77,7 +77,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -98,7 +98,7 @@ _basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -143,7 +143,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -199,7 +199,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -220,7 +220,7 @@ _input_basic_types: length: 3 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -260,7 +260,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression angles: - int atomicnumber: @@ -272,15 +272,15 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression bmt: - switch branch: @@ -341,9 +341,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -361,9 +361,9 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: @@ -377,9 +377,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -398,9 +398,9 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string flag: @@ -420,9 +420,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -469,7 +469,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -487,7 +487,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -545,17 +545,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -563,17 +563,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -581,7 +581,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -589,11 +589,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -688,7 +688,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -717,7 +717,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -728,7 +728,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -738,11 +738,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -766,14 +766,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -794,11 +793,11 @@ attrib_types: - switch theta: - float - - string + - float_expression thetad: - string thetaj: - - string + - float_expression time: - string tolerance: @@ -806,12 +805,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -831,9 +830,10 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vcaaddcharge: - float @@ -853,7 +853,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -874,7 +874,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.28' input_tag: fleurInput iteration_other_attribs: @@ -2844,15 +2844,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2860,7 +2860,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2884,7 +2884,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2898,9 +2898,9 @@ simple_elements: type: - float q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -2912,38 +2912,38 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_29_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_29_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_29_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_29_.yml index a28f998af..c1293e76c 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_29_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_29_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -85,7 +85,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -110,7 +110,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -155,7 +155,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -219,7 +219,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -244,7 +244,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -284,7 +284,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -298,19 +298,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -374,9 +374,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -394,16 +394,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -411,9 +411,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression ev: - switch ev-sum: @@ -433,13 +433,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -449,9 +449,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - int form66: @@ -465,9 +465,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -516,7 +516,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -534,7 +534,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -596,17 +596,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -614,17 +614,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -632,7 +632,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -640,11 +640,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -745,7 +745,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -776,7 +776,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -787,7 +787,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -797,11 +797,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -825,14 +825,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -857,9 +856,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -867,12 +866,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -892,12 +891,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -916,7 +916,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -935,7 +935,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.29' input_tag: fleurInput iteration_other_attribs: @@ -2936,15 +2936,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2952,7 +2952,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -2980,7 +2980,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -2994,13 +2994,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -3012,31 +3012,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -3047,7 +3047,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_30_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_30_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_30_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_30_.yml index 92c337b6c..94a18308f 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_30_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_30_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -89,7 +89,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -114,7 +114,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -159,7 +159,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -227,7 +227,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -252,7 +252,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -292,7 +292,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -306,19 +306,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -382,9 +382,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -402,16 +402,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -419,9 +419,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -447,13 +447,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -463,9 +463,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -479,9 +479,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -530,7 +530,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -548,7 +548,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -610,17 +610,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -628,17 +628,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -646,7 +646,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -654,11 +654,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -759,7 +759,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -771,7 +771,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -790,7 +790,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -801,7 +801,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -811,11 +811,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -839,14 +839,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -871,9 +870,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -881,12 +880,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -906,12 +905,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -930,7 +930,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -949,7 +949,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.30' input_tag: fleurInput iteration_other_attribs: @@ -2956,15 +2956,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2972,7 +2972,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -3000,7 +3000,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -3014,13 +3014,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -3032,31 +3032,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -3067,7 +3067,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_31_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_31_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_31_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_31_.yml index 0d4a9cc8e..2ffdf1607 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_31_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_31_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -89,7 +89,7 @@ _basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -114,7 +114,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -159,7 +159,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -227,7 +227,7 @@ _input_basic_types: length: 1 LatticeParameterType: base_types: - - string + - float_expression length: 1 MixingEnum: base_types: @@ -252,7 +252,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpgrpEnum: base_types: @@ -292,7 +292,7 @@ _input_basic_types: length: 1 attrib_types: alpha: - - string + - float_expression alpha_ex: - float angles: @@ -306,19 +306,19 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch bands: - int beta: - - string + - float_expression beta_ex: - float bmt: @@ -382,9 +382,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression ederiv: - int edgetype: @@ -402,16 +402,16 @@ attrib_types: element: - string ellow: - - string + - float_expression elup: - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -419,9 +419,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression etot_correlation: - int - string @@ -447,13 +447,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression filename: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -463,9 +463,9 @@ attrib_types: flipspin: - switch force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -479,9 +479,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression gridpoints: - int gw: @@ -530,7 +530,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jmtd: @@ -548,7 +548,7 @@ attrib_types: kinenergy: - float kmax: - - string + - float_expression kpoint: - int l: @@ -610,17 +610,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -628,17 +628,17 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -646,7 +646,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -654,11 +654,11 @@ attrib_types: message: - string mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minspindown: - int minspinup: @@ -759,7 +759,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -771,7 +771,7 @@ attrib_types: pot8: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -790,7 +790,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -801,7 +801,7 @@ attrib_types: - float - int scale: - - string + - float_expression score: - switch secvar: @@ -811,11 +811,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - string + - float_expression sigma_x: - float sigma_y: @@ -839,14 +839,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -871,9 +870,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -881,12 +880,12 @@ attrib_types: total: - float tworkf: - - string + - float_expression type: - string u: - float - - string + - float_expression uindex: - int unfoldband: @@ -906,12 +905,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -930,7 +930,7 @@ attrib_types: - switch weight: - float - - string + - float_expression weightscale: - float - string @@ -949,7 +949,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.31' input_tag: fleurInput iteration_other_attribs: @@ -2956,15 +2956,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -2972,7 +2972,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -3000,7 +3000,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -3014,13 +3014,13 @@ simple_elements: type: - float posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -3032,31 +3032,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float @@ -3067,7 +3067,7 @@ simple_elements: specialpoint: - length: 3 type: - - string + - float_expression targetcomputerarchitectures: - length: 1 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_32_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_32_.yml similarity index 98% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_32_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_32_.yml index 8de870f85..570c2074f 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_32_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_32_.yml @@ -5,7 +5,7 @@ _basic_types: length: unbounded AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -97,11 +97,11 @@ _basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -136,7 +136,7 @@ _basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -189,7 +189,7 @@ _basic_types: _input_basic_types: AtomPosType: base_types: - - string + - float_expression length: 3 BZIntegrationModeEnum: base_types: @@ -265,11 +265,11 @@ _input_basic_types: length: 1 KPointType: base_types: - - string + - float_expression length: 3 LatticeParameterType: base_types: - - string + - float_expression length: 1 ManualCutoffType: base_types: @@ -304,7 +304,7 @@ _input_basic_types: length: 1 SpecialPointType: base_types: - - string + - float_expression length: 3 SpinNumberType: base_types: @@ -354,8 +354,7 @@ attrib_types: all_atoms: - switch alpha: - - float - - string + - float_expression alpha_ex: - float analytical_cont: @@ -371,13 +370,13 @@ attrib_types: autocomp: - switch b_cons_x: - - string + - float_expression b_cons_y: - - string + - float_expression b_field: - - string + - float_expression b_field_mt: - - string + - float_expression band: - switch banddos: @@ -385,8 +384,7 @@ attrib_types: bands: - int beta: - - float - - string + - float_expression beta_ex: - float bmt: @@ -449,9 +447,9 @@ attrib_types: dos: - switch dtilda: - - string + - float_expression dvac: - - string + - float_expression eb: - float ederiv: @@ -471,18 +469,16 @@ attrib_types: element: - string ellow: - - float - - string + - float_expression elup: - - float - - string + - float_expression emax: - float emin: - float energy: - float - - string + - float_expression energylo: - float energyup: @@ -490,9 +486,9 @@ attrib_types: eonly: - switch epsdisp: - - string + - float_expression epsforce: - - string + - float_expression et: - float etot_correlation: @@ -521,13 +517,13 @@ attrib_types: f_z: - float fermismearingenergy: - - string + - float_expression fermismearingtemp: - - string + - float_expression file: - string fixed_moment: - - string + - float_expression flag: - string fleurinputversion: @@ -541,9 +537,9 @@ attrib_types: flipspintheta: - string force_converged: - - string + - float_expression forcealpha: - - string + - float_expression forcemix: - string form66: @@ -559,9 +555,9 @@ attrib_types: gcutm: - float gmax: - - string + - float_expression gmaxxc: - - string + - float_expression grid: - string gridpoints: @@ -618,7 +614,7 @@ attrib_types: - int j: - float - - string + - float_expression jatom: - int jdos: @@ -643,7 +639,7 @@ attrib_types: - float - string kmax: - - string + - float_expression kpoint: - int l: @@ -729,17 +725,17 @@ attrib_types: lnonsphr: - int locx1: - - string + - float_expression locx2: - - string + - float_expression locy1: - - string + - float_expression locy2: - - string + - float_expression logderivmt: - float logincrement: - - string + - float_expression lostelectrons: - float lpr: @@ -747,19 +743,19 @@ attrib_types: lwb: - switch m: - - string + - float_expression m_cyl: - int mag_scale: - - string + - float_expression magfield: - float magmom: - - string + - float_expression maxeigenval: - - string + - float_expression maxenergy: - - string + - float_expression maxiterbroyd: - int maxspindown: @@ -767,7 +763,7 @@ attrib_types: maxspinup: - int maxtimetostartiter: - - string + - float_expression mcd: - switch memorypernode: @@ -777,11 +773,11 @@ attrib_types: mincalcdistance: - float mindistance: - - string + - float_expression mineigenval: - - string + - float_expression minenergy: - - string + - float_expression minmatdistance: - float minoccdistance: @@ -791,9 +787,9 @@ attrib_types: minspinup: - int mix_b: - - string + - float_expression mix_relaxweightoffd: - - string + - float_expression mixparam: - float mm: @@ -911,7 +907,7 @@ attrib_types: - switch phi: - float - - string + - float_expression plot_charge: - switch plot_rho: @@ -923,7 +919,7 @@ attrib_types: potential: - switch precondparam: - - string + - float_expression purpose: - string q: @@ -942,7 +938,7 @@ attrib_types: qz: - int radius: - - string + - float_expression relativisticcorrections: - switch relaxxyz: @@ -956,7 +952,7 @@ attrib_types: - int - switch scale: - - string + - float_expression secvar: - switch select: @@ -964,12 +960,11 @@ attrib_types: sgwf: - switch sig_b_1: - - string + - float_expression sig_b_2: - - string + - float_expression sigma: - - float - - string + - float_expression sigma_x: - float sigma_y: @@ -991,14 +986,13 @@ attrib_types: spin: - int spindown: - - string + - float_expression spindowncharge: - float spinf: - - float - - string + - float_expression spinup: - - string + - float_expression spinupcharge: - float sso_opt: @@ -1023,9 +1017,9 @@ attrib_types: - switch theta: - float - - string + - float_expression thetaj: - - string + - float_expression time: - string tolerance: @@ -1035,14 +1029,14 @@ attrib_types: twod: - switch tworkf: - - string + - float_expression type: - string typemt: - int u: - float - - string + - float_expression uindex: - int unfoldband: @@ -1062,12 +1056,13 @@ attrib_types: vacuum2: - float valenceelectrons: - - string + - float_expression value: - float + - float_expression - string vca_charge: - - string + - float_expression vcaaddcharge: - float vchk: @@ -1087,7 +1082,7 @@ attrib_types: vm: - int vol: - - string + - float_expression vzinf: - float vzir: @@ -1095,10 +1090,10 @@ attrib_types: wannier: - switch warp_factor: - - string + - float_expression weight: - float - - string + - float_expression weightscale: - float x: @@ -1116,7 +1111,7 @@ attrib_types: zrfs1: - switch zsigma: - - string + - float_expression inp_version: '0.32' input_tag: fleurInput iteration_other_attribs: @@ -3226,15 +3221,15 @@ simple_elements: a1: - length: 1 type: - - string + - float_expression a2: - length: 1 type: - - string + - float_expression abspos: - length: 3 type: - - string + - float_expression additionalcompilerflags: - length: unbounded type: @@ -3242,7 +3237,7 @@ simple_elements: c: - length: 1 type: - - string + - float_expression comment: - length: 1 type: @@ -3278,7 +3273,7 @@ simple_elements: filmpos: - length: 3 type: - - string + - float_expression joblist: - length: unbounded type: @@ -3286,7 +3281,7 @@ simple_elements: kpoint: - length: 3 type: - - string + - float_expression layer: - length: 1 type: @@ -3300,13 +3295,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: @@ -3318,31 +3313,31 @@ simple_elements: relpos: - length: 3 type: - - string + - float_expression row-1: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-2: - length: 2 type: - - string + - float_expression - length: 3 type: - - string + - float_expression - length: 4 type: - float row-3: - length: 3 type: - - string + - float_expression - length: 4 type: - float diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_33_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_33_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_33_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_33_.yml index 1cf64dde8..64560f667 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_33_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_33_.yml @@ -3319,13 +3319,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_34_.yml b/tests/test_schema_dict/test_outschema_dict_0_34_0_34_.yml similarity index 99% rename from masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_34_.yml rename to tests/test_schema_dict/test_outschema_dict_0_34_0_34_.yml index cf6f0a5c0..04aa2bd86 100644 --- a/masci_tools/tests/test_schema_dict/test_outschema_dict_0_34_0_34_.yml +++ b/tests/test_schema_dict/test_outschema_dict_0_34_0_34_.yml @@ -3335,13 +3335,13 @@ simple_elements: type: - switch posforce: - - length: 1 + - length: 6 type: - - string + - float_expression q: - - length: 1 + - length: 3 type: - - string + - float_expression qsc: - length: 3 type: diff --git a/masci_tools/tests/test_schema_dict_util.py b/tests/test_schema_dict_util.py similarity index 100% rename from masci_tools/tests/test_schema_dict_util.py rename to tests/test_schema_dict_util.py diff --git a/masci_tools/tests/test_voroparser_functions.py b/tests/test_voroparser_functions.py similarity index 100% rename from masci_tools/tests/test_voroparser_functions.py rename to tests/test_voroparser_functions.py diff --git a/masci_tools/tests/test_voroparser_functions/test_complete_voro_output.yml b/tests/test_voroparser_functions/test_complete_voro_output.yml similarity index 100% rename from masci_tools/tests/test_voroparser_functions/test_complete_voro_output.yml rename to tests/test_voroparser_functions/test_complete_voro_output.yml diff --git a/masci_tools/tests/test_voroparser_functions/test_complete_voro_output_filehandle.yml b/tests/test_voroparser_functions/test_complete_voro_output_filehandle.yml similarity index 100% rename from masci_tools/tests/test_voroparser_functions/test_complete_voro_output_filehandle.yml rename to tests/test_voroparser_functions/test_complete_voro_output_filehandle.yml diff --git a/masci_tools/tests/test_voroparser_functions/test_missing_atominfo.yml b/tests/test_voroparser_functions/test_missing_atominfo.yml similarity index 100% rename from masci_tools/tests/test_voroparser_functions/test_missing_atominfo.yml rename to tests/test_voroparser_functions/test_missing_atominfo.yml diff --git a/masci_tools/tests/test_voroparser_functions/test_missing_inputfile.yml b/tests/test_voroparser_functions/test_missing_inputfile.yml similarity index 100% rename from masci_tools/tests/test_voroparser_functions/test_missing_inputfile.yml rename to tests/test_voroparser_functions/test_missing_inputfile.yml diff --git a/masci_tools/tests/test_voroparser_functions/test_missing_outfile.yml b/tests/test_voroparser_functions/test_missing_outfile.yml similarity index 100% rename from masci_tools/tests/test_voroparser_functions/test_missing_outfile.yml rename to tests/test_voroparser_functions/test_missing_outfile.yml diff --git a/masci_tools/tests/test_voroparser_functions/test_missing_potfile.yml b/tests/test_voroparser_functions/test_missing_potfile.yml similarity index 100% rename from masci_tools/tests/test_voroparser_functions/test_missing_potfile.yml rename to tests/test_voroparser_functions/test_missing_potfile.yml diff --git a/masci_tools/tests/test_voroparser_functions/test_missing_radii.yml b/tests/test_voroparser_functions/test_missing_radii.yml similarity index 100% rename from masci_tools/tests/test_voroparser_functions/test_missing_radii.yml rename to tests/test_voroparser_functions/test_missing_radii.yml diff --git a/masci_tools/tests/test_xml_common_functions.py b/tests/test_xml_common_functions.py similarity index 100% rename from masci_tools/tests/test_xml_common_functions.py rename to tests/test_xml_common_functions.py diff --git a/masci_tools/tests/test_xml_converters.py b/tests/test_xml_converters.py similarity index 96% rename from masci_tools/tests/test_xml_converters.py rename to tests/test_xml_converters.py index db6d835df..9e851a2d3 100644 --- a/masci_tools/tests/test_xml_converters.py +++ b/tests/test_xml_converters.py @@ -253,18 +253,18 @@ def test_convert_xml_text_warnings(caplog, string_text, definitions, results, wa assert expected_warning in caplog.text -TEST_TEXT_VALUES = [[0.0, 'Pi/4.0', 6.3121], [0.0, 'Pi/4.0', 6.3121], [0.0, 'Pi/4.0', 6.3121], [0.0, 'Pi/4.0', 6.3121], +TEST_TEXT_VALUES = [[0.0, 'Pi/4.0', 6.3121], '0.0 Pi/4.0 6.3121', [0.0, 'Pi/4.0', 6.3121], [0.0, 'Pi/4.0', 6.3121], [[0.0, 'Pi/4.0', 6.3121], ['Bohr', 'Pi/4.0', 'all']], [[False, 'asd'], 'T'], [[12, '213', 4215, 412], [12, '213', 4215, '412', 123, 14124]]] -TEST_TEXT_XML_STRINGS = [(' 0.0000000000000 Pi/4.0 6.3121000000000', True), ('', False), +TEST_TEXT_XML_STRINGS = [(' 0.0000000000000 Pi/4.0 6.3121000000000', True), ('0.0 Pi/4.0 6.3121', True), (' 0.0000000000000 Pi/4.0 6.3121000000000', True), ('', False), ([' 0.0000000000000 Pi/4.0 6.3121000000000', 'Bohr Pi/4.0 all'], True), (['F asd', 'T'], True), (['12 213 4215 412', '12 213 4215 412 123 14124'], True)] -TEST_TEXT_XML_WARNINGS = [[], ["Failed to convert '[0.0, 'Pi/4.0', 6.3121]', no matching definition found"], [], - ["Failed to convert '[0.0, 'Pi/4.0', 6.3121]', no matching definition found"], [], [], []] +TEST_TEXT_XML_WARNINGS = [[], [], [], ["Failed to convert '[0.0, 'Pi/4.0', 6.3121]', no matching definition found"], [], + [], []] @pytest.mark.parametrize('text_value,definitions, results', diff --git a/masci_tools/tests/test_xml_getters.py b/tests/test_xml_getters.py similarity index 96% rename from masci_tools/tests/test_xml_getters.py rename to tests/test_xml_getters.py index 638a263be..95518c6b2 100644 --- a/masci_tools/tests/test_xml_getters.py +++ b/tests/test_xml_getters.py @@ -301,6 +301,18 @@ def test_kpoints_multiple_sets_selection(load_inpxml, data_regression): data_regression.check({'kpoints': kpoints, 'weights': weights, 'cell': convert_to_pystd(cell), 'pbc': pbc}) +def test_kpoints_multiple_sets_selection_index(load_inpxml, data_regression): + + from masci_tools.util.xml.xml_getters import get_kpoints_data + from masci_tools.io.common_functions import convert_to_pystd + + xmltree, schema_dict = load_inpxml(TEST_MULTIPLE_KPOINT_SETS_PATH) + + kpoints, weights, cell, pbc = get_kpoints_data(xmltree, schema_dict, index=0) + + data_regression.check({'kpoints': kpoints, 'weights': weights, 'cell': convert_to_pystd(cell), 'pbc': pbc}) + + def test_kpoints_max4(load_inpxml, data_regression): from masci_tools.util.xml.xml_getters import get_kpoints_data diff --git a/masci_tools/tests/test_xml_getters/test_fleur_modes_bulk.yml b/tests/test_xml_getters/test_fleur_modes_bulk.yml similarity index 79% rename from masci_tools/tests/test_xml_getters/test_fleur_modes_bulk.yml rename to tests/test_xml_getters/test_fleur_modes_bulk.yml index b3547135f..dd56623aa 100644 --- a/masci_tools/tests/test_xml_getters/test_fleur_modes_bulk.yml +++ b/tests/test_xml_getters/test_fleur_modes_bulk.yml @@ -4,9 +4,12 @@ cf_coeff: false dos: false film: false force_theorem: false +greensf: false gw: false jspin: 1 +ldahia: false ldau: false noco: false +plot: false relax: false soc: false diff --git a/masci_tools/tests/test_xml_getters/test_fleur_modes_film.yml b/tests/test_xml_getters/test_fleur_modes_film.yml similarity index 79% rename from masci_tools/tests/test_xml_getters/test_fleur_modes_film.yml rename to tests/test_xml_getters/test_fleur_modes_film.yml index d75839ec5..b51618816 100644 --- a/masci_tools/tests/test_xml_getters/test_fleur_modes_film.yml +++ b/tests/test_xml_getters/test_fleur_modes_film.yml @@ -4,9 +4,12 @@ cf_coeff: false dos: false film: true force_theorem: true +greensf: false gw: false jspin: 2 +ldahia: false ldau: false noco: true +plot: false relax: false soc: false diff --git a/masci_tools/tests/test_xml_getters/test_fleur_modes_max4.yml b/tests/test_xml_getters/test_fleur_modes_max4.yml similarity index 79% rename from masci_tools/tests/test_xml_getters/test_fleur_modes_max4.yml rename to tests/test_xml_getters/test_fleur_modes_max4.yml index 8498916e2..7ee19c8cd 100644 --- a/masci_tools/tests/test_xml_getters/test_fleur_modes_max4.yml +++ b/tests/test_xml_getters/test_fleur_modes_max4.yml @@ -4,9 +4,12 @@ cf_coeff: false dos: false film: true force_theorem: false +greensf: false gw: false jspin: 2 +ldahia: false ldau: false noco: true +plot: false relax: false soc: false diff --git a/masci_tools/tests/test_xml_getters/test_get_cell_bulk.yml b/tests/test_xml_getters/test_get_cell_bulk.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_cell_bulk.yml rename to tests/test_xml_getters/test_get_cell_bulk.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_cell_film.yml b/tests/test_xml_getters/test_get_cell_film.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_cell_film.yml rename to tests/test_xml_getters/test_get_cell_film.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_cell_max4.yml b/tests/test_xml_getters/test_get_cell_max4.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_cell_max4.yml rename to tests/test_xml_getters/test_get_cell_max4.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_relaxation_information_inpxml.yml b/tests/test_xml_getters/test_get_relaxation_information_inpxml.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_relaxation_information_inpxml.yml rename to tests/test_xml_getters/test_get_relaxation_information_inpxml.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_relaxation_information_outxml.yml b/tests/test_xml_getters/test_get_relaxation_information_outxml.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_relaxation_information_outxml.yml rename to tests/test_xml_getters/test_get_relaxation_information_outxml.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_relaxation_information_relaxxml.yml b/tests/test_xml_getters/test_get_relaxation_information_relaxxml.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_relaxation_information_relaxxml.yml rename to tests/test_xml_getters/test_get_relaxation_information_relaxxml.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_structure_bulk.yml b/tests/test_xml_getters/test_get_structure_bulk.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_structure_bulk.yml rename to tests/test_xml_getters/test_get_structure_bulk.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_structure_film.yml b/tests/test_xml_getters/test_get_structure_film.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_structure_film.yml rename to tests/test_xml_getters/test_get_structure_film.yml diff --git a/masci_tools/tests/test_xml_getters/test_get_structure_max4.yml b/tests/test_xml_getters/test_get_structure_max4.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_get_structure_max4.yml rename to tests/test_xml_getters/test_get_structure_max4.yml diff --git a/masci_tools/tests/test_xml_getters/test_kpoints_bulk.yml b/tests/test_xml_getters/test_kpoints_bulk.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_kpoints_bulk.yml rename to tests/test_xml_getters/test_kpoints_bulk.yml diff --git a/masci_tools/tests/test_xml_getters/test_kpoints_film.yml b/tests/test_xml_getters/test_kpoints_film.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_kpoints_film.yml rename to tests/test_xml_getters/test_kpoints_film.yml diff --git a/masci_tools/tests/test_xml_getters/test_kpoints_max4.yml b/tests/test_xml_getters/test_kpoints_max4.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_kpoints_max4.yml rename to tests/test_xml_getters/test_kpoints_max4.yml diff --git a/masci_tools/tests/test_xml_getters/test_kpoints_multiple_sets.yml b/tests/test_xml_getters/test_kpoints_multiple_sets.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_kpoints_multiple_sets.yml rename to tests/test_xml_getters/test_kpoints_multiple_sets.yml diff --git a/masci_tools/tests/test_xml_getters/test_kpoints_multiple_sets_selection.yml b/tests/test_xml_getters/test_kpoints_multiple_sets_selection.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_kpoints_multiple_sets_selection.yml rename to tests/test_xml_getters/test_kpoints_multiple_sets_selection.yml diff --git a/tests/test_xml_getters/test_kpoints_multiple_sets_selection_index.yml b/tests/test_xml_getters/test_kpoints_multiple_sets_selection_index.yml new file mode 100644 index 000000000..0a7e14521 --- /dev/null +++ b/tests/test_xml_getters/test_kpoints_multiple_sets_selection_index.yml @@ -0,0 +1,96 @@ +cell: +- - 2.4717524027540474 + - 0.0 + - 0.0 +- - 0.0 + - 2.4717524027540474 + - 0.0 +- - 0.0 + - 0.0 + - 3.49558590138156 +kpoints: +- - 0.5 + - 0.5 + - 0.0 +- - 0.5 + - 0.5 + - 0.5 +- - 0.5 + - 0.0 + - 0.5 +- - 0.5 + - 0.0 + - 0.0 +- - 0.0 + - 0.0 + - 0.0 +- - 0.0 + - 0.0 + - 0.5 +- - 0.375 + - 0.125 + - 0.5 +- - 0.349019 + - 0.349019 + - 0.349019 +- - 0.208334 + - 0.208334 + - 0.5 +- - 0.375 + - 0.125 + - 0.0 +- - 0.416666 + - 0.416666 + - 0.235294 +- - 0.39951 + - 0.10049 + - 0.200981 +- - 0.333334 + - 0.333334 + - 0.0 +- - 0.166666 + - 0.166666 + - 0.0 +- - 0.083334 + - 0.083334 + - 0.235294 +- - 0.5 + - 0.25 + - 0.5 +- - 0.25 + - 0.0 + - 0.5 +- - 0.5 + - 0.25 + - 0.117647 +- - 0.25 + - 0.0 + - 0.117647 +- - 0.247059 + - 0.247059 + - 0.247059 +pbc: +- true +- true +- true +weights: +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 +- 1.0 diff --git a/masci_tools/tests/test_xml_getters/test_kpoints_single_kpoint.yml b/tests/test_xml_getters/test_kpoints_single_kpoint.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_kpoints_single_kpoint.yml rename to tests/test_xml_getters/test_kpoints_single_kpoint.yml diff --git a/masci_tools/tests/test_xml_getters/test_parameter_bulk.yml b/tests/test_xml_getters/test_parameter_bulk.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_parameter_bulk.yml rename to tests/test_xml_getters/test_parameter_bulk.yml diff --git a/masci_tools/tests/test_xml_getters/test_parameter_film.yml b/tests/test_xml_getters/test_parameter_film.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_parameter_film.yml rename to tests/test_xml_getters/test_parameter_film.yml diff --git a/masci_tools/tests/test_xml_getters/test_parameter_max4.yml b/tests/test_xml_getters/test_parameter_max4.yml similarity index 100% rename from masci_tools/tests/test_xml_getters/test_parameter_max4.yml rename to tests/test_xml_getters/test_parameter_max4.yml diff --git a/tests/test_xml_setter_signatures.py b/tests/test_xml_setter_signatures.py new file mode 100644 index 000000000..e543bba8b --- /dev/null +++ b/tests/test_xml_setter_signatures.py @@ -0,0 +1,59 @@ +# -*- coding: utf-8 -*- +""" +Test to make sure that signatures of the functions exposed to the FleurXMLModifier +are not changed by accident. +""" + + +def test_xml_setter_signatures(data_regression): + """ + This tests compares the signatures of the xml setter functions to a stored version + to make sure that changes are noticed. Also makes sure, that the functions ahve the right expected + arguments for their classification + + If the change is not a completely optional added new keyword argument the change + should be considered carefully, since the signature will be exposed to the FleurinpModifier in + aiida-fleur. So changes should be clearly communicated. + """ + from masci_tools.util.xml.collect_xml_setters import XPATH_SETTERS, SCHEMA_DICT_SETTERS, NMMPMAT_SETTERS + from inspect import signature + + signature_dict = {'xpath': {}, 'schema_dict': {}, 'nmmpmat': {}} + + for func_name, func in XPATH_SETTERS.items(): + sig = signature(func) + + assert list(sig.parameters.keys())[:2] == ['xmltree', 'xpath'], \ + f'Function {func_name} should take xmltree and xpath as its first arguments. Got: {list(sig.parameters.keys())[:2]}' + + signature_dict['xpath'][func_name] = [] + + for name, param in sig.parameters.items(): + signature_dict['xpath'][func_name].append( + (name, param.default if param.default is not param.empty else None)) + + for func_name, func in SCHEMA_DICT_SETTERS.items(): + sig = signature(func) + + assert list(sig.parameters.keys())[:2] == ['xmltree', 'schema_dict'], \ + f'Function {func_name} should take xmltree and schema_dict as its first arguments. Got: {list(sig.parameters.keys())[:2]}' + + signature_dict['schema_dict'][func_name] = [] + + for name, param in sig.parameters.items(): + signature_dict['schema_dict'][func_name].append( + (name, param.default if param.default is not param.empty else None)) + + for func_name, func in NMMPMAT_SETTERS.items(): + sig = signature(func) + + assert list(sig.parameters.keys())[:3] == ['xmltree', 'nmmplines', 'schema_dict'], \ + f'Function {func_name} should take xmltree, nmmplinesa and schema_dict as its first arguments. Got: {list(sig.parameters.keys())[:3]}' + + signature_dict['nmmpmat'][func_name] = [] + + for name, param in sig.parameters.items(): + signature_dict['nmmpmat'][func_name].append( + (name, param.default if param.default is not param.empty else None)) + + data_regression.check(signature_dict) diff --git a/tests/test_xml_setter_signatures/test_xml_setter_signatures.yml b/tests/test_xml_setter_signatures/test_xml_setter_signatures.yml new file mode 100644 index 000000000..566e66b5b --- /dev/null +++ b/tests/test_xml_setter_signatures/test_xml_setter_signatures.yml @@ -0,0 +1,412 @@ +nmmpmat: + rotate_nmmpmat: + - - xmltree + - null + - - nmmplines + - null + - - schema_dict + - null + - - species_name + - null + - - orbital + - null + - - phi + - null + - - theta + - null + set_nmmpmat: + - - xmltree + - null + - - nmmplines + - null + - - schema_dict + - null + - - species_name + - null + - - orbital + - null + - - spin + - null + - - state_occupations + - null + - - orbital_occupations + - null + - - denmat + - null + - - phi + - null + - - theta + - null +schema_dict: + add_number_to_attrib: + - - xmltree + - null + - - schema_dict + - null + - - attributename + - null + - - add_number + - null + - - complex_xpath + - null + - - mode + - abs + - - occurrences + - null + - - kwargs + - null + add_number_to_first_attrib: + - - xmltree + - null + - - schema_dict + - null + - - attributename + - null + - - add_number + - null + - - complex_xpath + - null + - - mode + - abs + - - kwargs + - null + create_tag: + - - xmltree + - null + - - schema_dict + - null + - - tag + - null + - - complex_xpath + - null + - - create_parents + - false + - - occurrences + - null + - - kwargs + - null + delete_att: + - - xmltree + - null + - - schema_dict + - null + - - attrib_name + - null + - - complex_xpath + - null + - - occurrences + - null + - - kwargs + - null + delete_tag: + - - xmltree + - null + - - schema_dict + - null + - - tag_name + - null + - - complex_xpath + - null + - - occurrences + - null + - - kwargs + - null + replace_tag: + - - xmltree + - null + - - schema_dict + - null + - - tag_name + - null + - - newelement + - null + - - complex_xpath + - null + - - occurrences + - null + - - kwargs + - null + set_atomgroup: + - - xmltree + - null + - - schema_dict + - null + - - attributedict + - null + - - position + - null + - - species + - null + - - create + - false + set_atomgroup_label: + - - xmltree + - null + - - schema_dict + - null + - - atom_label + - null + - - attributedict + - null + - - create + - false + set_attrib_value: + - - xmltree + - null + - - schema_dict + - null + - - attributename + - null + - - attribv + - null + - - complex_xpath + - null + - - occurrences + - null + - - create + - false + - - kwargs + - null + set_complex_tag: + - - xmltree + - null + - - schema_dict + - null + - - tag_name + - null + - - changes + - null + - - complex_xpath + - null + - - create + - false + - - kwargs + - null + set_first_attrib_value: + - - xmltree + - null + - - schema_dict + - null + - - attributename + - null + - - attribv + - null + - - complex_xpath + - null + - - create + - false + - - kwargs + - null + set_first_text: + - - xmltree + - null + - - schema_dict + - null + - - attributename + - null + - - attribv + - null + - - complex_xpath + - null + - - create + - false + - - kwargs + - null + set_inpchanges: + - - xmltree + - null + - - schema_dict + - null + - - change_dict + - null + - - path_spec + - null + set_kpath: + - - xmltree + - null + - - schema_dict + - null + - - kpath + - null + - - count + - null + - - gamma + - false + set_kpointlist: + - - xmltree + - null + - - schema_dict + - null + - - kpoints + - null + - - weights + - null + - - name + - null + - - kpoint_type + - path + - - special_labels + - null + - - switch + - false + - - overwrite + - false + set_nkpts: + - - xmltree + - null + - - schema_dict + - null + - - count + - null + - - gamma + - false + set_simple_tag: + - - xmltree + - null + - - schema_dict + - null + - - tag_name + - null + - - changes + - null + - - complex_xpath + - null + - - create_parents + - false + - - kwargs + - null + set_species: + - - xmltree + - null + - - schema_dict + - null + - - species_name + - null + - - attributedict + - null + - - create + - false + set_species_label: + - - xmltree + - null + - - schema_dict + - null + - - atom_label + - null + - - attributedict + - null + - - create + - false + set_text: + - - xmltree + - null + - - schema_dict + - null + - - tag_name + - null + - - text + - null + - - complex_xpath + - null + - - occurrences + - null + - - create + - false + - - kwargs + - null + shift_value: + - - xmltree + - null + - - schema_dict + - null + - - change_dict + - null + - - mode + - abs + - - path_spec + - null + shift_value_species_label: + - - xmltree + - null + - - schema_dict + - null + - - atom_label + - null + - - attributename + - null + - - value_given + - null + - - mode + - abs + - - kwargs + - null + switch_kpointset: + - - xmltree + - null + - - schema_dict + - null + - - list_name + - null +xpath: + xml_create_tag: + - - xmltree + - null + - - xpath + - null + - - element + - null + - - place_index + - null + - - tag_order + - null + - - occurrences + - null + - - correct_order + - true + - - several + - true + xml_delete_att: + - - xmltree + - null + - - xpath + - null + - - attrib + - null + - - occurrences + - null + xml_delete_tag: + - - xmltree + - null + - - xpath + - null + - - occurrences + - null + xml_replace_tag: + - - xmltree + - null + - - xpath + - null + - - newelement + - null + - - occurrences + - null + xml_set_attrib_value_no_create: + - - xmltree + - null + - - xpath + - null + - - attributename + - null + - - attribv + - null + - - occurrences + - null + xml_set_text_no_create: + - - xmltree + - null + - - xpath + - null + - - text + - null + - - occurrences + - null diff --git a/masci_tools/tests/test_xml_setters_basic.py b/tests/test_xml_setters_basic.py similarity index 100% rename from masci_tools/tests/test_xml_setters_basic.py rename to tests/test_xml_setters_basic.py diff --git a/masci_tools/tests/test_xml_setters_names.py b/tests/test_xml_setters_names.py similarity index 100% rename from masci_tools/tests/test_xml_setters_names.py rename to tests/test_xml_setters_names.py diff --git a/masci_tools/tests/test_xml_setters_nmmpmat.py b/tests/test_xml_setters_nmmpmat.py similarity index 100% rename from masci_tools/tests/test_xml_setters_nmmpmat.py rename to tests/test_xml_setters_nmmpmat.py diff --git a/masci_tools/tests/test_xml_setters_nmmpmat/test_rotate_nmmpmat.txt b/tests/test_xml_setters_nmmpmat/test_rotate_nmmpmat.txt similarity index 100% rename from masci_tools/tests/test_xml_setters_nmmpmat/test_rotate_nmmpmat.txt rename to tests/test_xml_setters_nmmpmat/test_rotate_nmmpmat.txt diff --git a/masci_tools/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file.txt b/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file.txt similarity index 100% rename from masci_tools/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file.txt rename to tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file.txt diff --git a/masci_tools/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file_get_wigner_matrix.txt b/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file_get_wigner_matrix.txt similarity index 100% rename from masci_tools/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file_get_wigner_matrix.txt rename to tests/test_xml_setters_nmmpmat/test_set_nmmpmat_file_get_wigner_matrix.txt diff --git a/masci_tools/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_nofile.txt b/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_nofile.txt similarity index 100% rename from masci_tools/tests/test_xml_setters_nmmpmat/test_set_nmmpmat_nofile.txt rename to tests/test_xml_setters_nmmpmat/test_set_nmmpmat_nofile.txt diff --git a/masci_tools/tests/test_xml_setters_xpaths.py b/tests/test_xml_setters_xpaths.py similarity index 100% rename from masci_tools/tests/test_xml_setters_xpaths.py rename to tests/test_xml_setters_xpaths.py diff --git a/utils/validate_version_consistency.py b/utils/validate_version_consistency.py index 93085944f..f3362d37b 100644 --- a/utils/validate_version_consistency.py +++ b/utils/validate_version_consistency.py @@ -33,13 +33,13 @@ VERSION_BUMPVERSION = re.search(MATCH_EXPR, f.read()).group(1).strip() # type: ignore if VERSION_INIT != VERSION_SETUP: - print("Version numbers don't match: init:'{}', setup:'{}' ".format(VERSION_INIT, VERSION_SETUP)) + print(f"Version numbers don't match: init:'{VERSION_INIT}', setup:'{VERSION_SETUP}' ") sys.exit(1) if VERSION_INIT != VERSION_PYPROJECT: - print("Version numbers don't match: init:'{}', pyproject:'{}' ".format(VERSION_INIT, VERSION_PYPROJECT)) + print(f"Version numbers don't match: init:'{VERSION_INIT}', pyproject:'{VERSION_PYPROJECT}' ") sys.exit(1) if VERSION_INIT != VERSION_BUMPVERSION: - print("Version numbers don't match: init:'{}', bumpversion:'{}' ".format(VERSION_INIT, VERSION_BUMPVERSION)) + print(f"Version numbers don't match: init:'{VERSION_INIT}', bumpversion:'{VERSION_BUMPVERSION}' ") sys.exit(1)