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Merge pull request #199 from JuDFTteam/release-0.12
🚀 Release `0.12`
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‎.github/workflows/cd.yml

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- uses: actions/checkout@v3
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- name: Set up Python 3.10
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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python-version: '3.10'
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- name: Cache python dependencies
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id: cache-pip
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uses: actions/[email protected].4
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uses: actions/[email protected].6
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with:
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path: ~/.cache/pip
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key: pip-docs-${{ hashFiles('**/pyproject.toml') }}
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- name: Cache python dependencies
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id: cache-pip
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uses: actions/[email protected].4
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uses: actions/[email protected].6
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with:
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path: ~/.cache/pip
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key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }}
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restore-keys: |
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pip-pre-commit-
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- name: Set up Python 3.8
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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python-version: 3.8
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strategy:
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matrix:
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python-version: ['3.10','3.9', '3.8', '3.7']
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python-version: ['3.10','3.9', '3.8']
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experimental: [false]
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pytest-cmdline: ['']
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include:
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- python-version: '3.7'
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experimental: false
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pytest-cmdline: '-o addopts="--cov=masci_tools --cov=tests --cov-report xml"'
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# include:
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# - python-version: '3.11-dev'
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# experimental: true
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- name: Cache python dependencies
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id: cache-pip
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uses: actions/[email protected].4
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uses: actions/[email protected].6
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with:
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path: ~/.cache/pip
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key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/pyproject.toml') }}
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restore-keys: |
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pip-${{ matrix.python-version }}-tests
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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python-version: ${{ matrix.python-version }}
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pip install pyhull
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- name: Run pytest
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run: pytest
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run: pytest ${{ matrix.pytest-cmdline }}
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- name: Upload code coverage report
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run: |
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steps:
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- uses: actions/checkout@v3
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- name: Set up Python 3.7
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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- name: Install flit

‎.github/workflows/ci.yml

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- uses: actions/checkout@v3
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- name: Set up Python 3.10
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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python-version: '3.10'
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- name: Cache python dependencies
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id: cache-pip
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uses: actions/[email protected].4
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uses: actions/[email protected].6
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with:
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path: ~/.cache/pip
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key: pip-docs-${{ hashFiles('**/pyproject.toml') }}
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- name: Cache python dependencies
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id: cache-pip
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uses: actions/[email protected].4
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uses: actions/[email protected].6
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with:
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path: ~/.cache/pip
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key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }}
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restore-keys: |
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pip-pre-commit-
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- name: Set up Python 3.8
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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python-version: 3.8
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strategy:
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matrix:
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python-version: ['3.10','3.9', '3.8', '3.7']
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python-version: ['3.10','3.9', '3.8']
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experimental: [false]
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# include:
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pytest-cmdline: [""]
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include:
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- python-version: '3.7'
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experimental: false
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pytest-cmdline: '-o addopts="--cov=masci_tools --cov=tests --cov-report xml"'
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# - python-version: '3.11-dev'
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# experimental: true
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fail-fast: false
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- name: Cache python dependencies
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id: cache-pip
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uses: actions/[email protected].4
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uses: actions/[email protected].6
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with:
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path: ~/.cache/pip
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key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/pyproject.toml') }}
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restore-keys: |
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pip-${{ matrix.python-version }}-tests
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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python-version: ${{ matrix.python-version }}
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pip install pyhull
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- name: Run pytest
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run: pytest
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run: pytest ${{ matrix.pytest-cmdline }}
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- name: Upload code coverage report
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run: |

‎.github/workflows/fleur-release.yml

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- uses: actions/checkout@v3
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- name: Set up Python 3.8
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uses: actions/setup-python@v4.0.0
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uses: actions/setup-python@v4.2.0
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with:
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python-version: 3.8
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‎.pre-commit-config.yaml

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]
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- repo: https://github.com/asottile/pyupgrade
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rev: v2.34.0
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rev: v2.37.3
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hooks:
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- id: pyupgrade
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args: [

‎CHANGELOG.md

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# Changelog
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## latest
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[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.3...develop)
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[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.12.0...develop)
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Nothing here yet
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## v.0.12.0
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[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.3...v0.12.0)
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### Added
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- Added XPath evaluation functions with runtime tpye checking of the results of the expressions [[#181]](https://github.com/JuDFTteam/masci-tools/pull/181)
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- Command `masci-tools fleur-schema pull <branch>` to update/add Fleur Schema files from the iffgit more easily [[#184]](https://github.com/JuDFTteam/masci-tools/pull/184)
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- New XML setters [[#183]](https://github.com/JuDFTteam/masci-tools/pull/183):
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- Setting XC functional explicitly + LibXC support (`set_xcfunctional`),
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- Creating a kpoint path using `ase` (`set_kpointpath`)
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- Creating a kpoint mesh with symmetry reduction using `spglib`. Should be equivalent to the `gamma@grid=nx,ny,nz` kpoint generator in `inpgen` (`set_kpointmesh`)
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- Added `FleurInputSchema.xsd` and `FleurOutputSchema.xsd` for the MaX6.1 release of fleur (file version `0.36`) [[#196]](https://github.com/JuDFTteam/masci-tools/pull/196)
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### Bugfixes
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- Add clearer error message if `None` is passed to the `convert_to_xml` functions. This would happen for example using the `set_inpchanges` function with `{'minDistance': None}` [[#182]](https://github.com/JuDFTteam/masci-tools/pull/182)
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- Fixed `masci-tools fleur-schema add` with `--from-git` flag. Previously it would still check for the existence of the Schema file locally [[#184]](https://github.com/JuDFTteam/masci-tools/pull/184)
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- `get_fleur_modes`: `gw` mode renamed to `spex` and now stores the actual integer value of the attribute [[#185]](https://github.com/JuDFTteam/masci-tools/pull/185)
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- Bugfix in `clear_xml`, when multiple XML comments are present outside the root element [[#193]](https://github.com/JuDFTteam/masci-tools/pull/193)
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- Bugfix in `reverse_xinclude`. This would previously break when reexcluding trees already containing a `relaxation` tag and would end up with two `xi:include` tags for the `relax.xml` [[#194]](https://github.com/JuDFTteam/masci-tools/pull/194)
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- Bugfix for `FleurXMLModifier`. The `task_list` property would incorrectly enter a `kwargs` key if the modifying function in question has an explicit `**kwargs` argument
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- Bugfix in matplotlib plots with placement of multiple colorbars (e.g. weighted spin-polarized bandstructure) [[#198]](https://github.com/JuDFTteam/masci-tools/pull/198)
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## v.0.11.3
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[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.2...v0.11.3)
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‎codecov.yml

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layout: "header, diff"
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behavior: default
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require_changes: no
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ignore:
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- "masci_tools/util/kkr_rms_tracker.py"
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- "masci_tools/util/modifypotential.py"

‎docs/source/conf.py

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'python': ('https://docs.python.org/3', None),
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'lxml': ('https://lxml.de/apidoc/',None),
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'h5py': ('https://docs.h5py.org/en/latest/', None),
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'pandas': ('http://pandas.pydata.org/pandas-docs/dev', None)}
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'pandas': ('http://pandas.pydata.org/pandas-docs/dev', None),
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'spglib': ('http://spglib.github.io/spglib', None)}
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myst_enable_extensions = ['colon_fence',
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'fieldlist',

‎docs/source/devel_guide/index.md

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```{toctree}
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:maxdepth: 3
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tests
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fleur_parser
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plotting
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plot_data

‎docs/source/devel_guide/tests.md

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(devguidetests)=
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# Test suite of masci-tools
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## Installation
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Install the package with the `testing` extra:
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```bash
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pip install -e .[testing]
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```
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## Running the tests
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Run `pytest` in the `tests` path of masci-tools:
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```bash
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cd tests
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pytest .
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```
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## Regenerating test files
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With some code changes an update of the reference files for the tests is required. This can be done with the `--force-regen` option:
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```bash
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pytest --force-regen .
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```

‎docs/source/user_guide/files/kkr_bandstruc/inputcard

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RUNOPT
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qdos
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ALATBASIS= 4.823819747883
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BRAVAIS
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0.000000000000 0.707106781187 0.707106781187
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0.707106781187 0.000000000000 0.707106781187
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0.707106781187 0.707106781187 0.000000000000
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NAEZ= 1
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CARTESIAN= True
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<RBASIS>
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0.000000000000 0.000000000000 0.000000000000
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KSHAPE= 2
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<SHAPE>
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1
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NSPIN= 1
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<ZATOM>
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29.000000000000
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LINIPOL= False
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HFIELD= 0.000000000000
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LMAX= 2
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BZDIVIDE= 1 1 1
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EMIN= -0.092276291413
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EMAX= 1.010203373856
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TEMPR= 50.000000000000
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NPT1= 0
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NPT2= 96
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NPT3= 0
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NPOL= 0
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RCLUSTZ= 2.236067977500
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INS= 1
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RMAX= 10.000000000000
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GMAX= 100.000000000000
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NSTEPS= 50
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IMIX= 5
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STRMIX= 0.030000000000
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BRYMIX= 0.050000000000
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QBOUND= 1.000000e-08
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IEMXD= 96
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KPOIBZ= 1
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<USE_SEMI_CIRCLE_CONTOUR>= False

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