diff --git a/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb b/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb new file mode 100644 index 000000000000..cbee6fa1e530 --- /dev/null +++ b/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb @@ -0,0 +1,41 @@ +easyblock = 'PythonBundle' + +name = 'paramiko' +version = '3.5.1' + +homepage = 'https://paramiko.org' +description = """Paramiko is a pure-Python (3.6+) implementation of the SSHv2 protocol, +providing both client and server functionality. It provides the foundation +for the high-level SSH library Fabric, which is what we recommend you use for +common client use-cases such as running remote shell commands or transferring +files. +""" + +toolchain = {'name': 'GCCcore', 'version': '13.3.0'} +toolchainopts = {'pic': True} + +builddependencies = [ + ('binutils', '2.42'), +] + +dependencies = [ + ('Python', '3.12.3'), + ('bcrypt', '4.3.0'), + ('cffi', '1.16.0'), + ('cryptography', '42.0.8'), +] + +exts_default_options = { +} + +exts_list = [ + ('PyNaCl', '1.5.0', { + 'modulename': 'nacl', + 'checksums': ['8ac7448f09ab85811607bdd21ec2464495ac8b7c66d146bf545b0f08fb9220ba'], + }), + (name, version, { + 'checksums': ['b2c665bc45b2b215bd7d7f039901b14b067da00f3a11e6640995fd58f2664822'], + }), +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb new file mode 100644 index 000000000000..92f86b02e0ee --- /dev/null +++ b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb @@ -0,0 +1,161 @@ +easyblock = 'PythonBundle' + +name = 'pymatgen' +version = '2025.6.14' + +homepage = 'https://pymatgen.org/' +description = """Python Materials Genomics is a robust materials analysis code that defines core object + representations for structures and molecules with support for many electronic structure codes.""" + +toolchain = {'name': 'foss', 'version': '2024a'} + +builddependencies = [ + ('hatchling', '1.24.2'), + ('hypothesis', '6.103.1'), # required for tests + ('poetry', '1.8.3'), + ('Cython', '3.0.10'), + ('PDM', '2.18.2'), +] + +dependencies = [ + ('Python', '3.12.3'), + ('PyYAML', '6.0.2'), + ('PyZMQ', '26.2.0'), + ('bcrypt', '4.3.0'), + ('boto3', '1.35.36'), + ('Flask', '3.0.3'), + ('matplotlib', '3.9.2'), + ('networkx', '3.4.2'), + ('paramiko', '3.5.1'), + ('plotly.py', '5.24.1'), + ('pydantic', '2.9.1'), + ('ruamel.yaml', '0.18.6'), + ('spglib-python', '2.5.0'), + ('sympy', '1.13.3'), + ('tqdm', '4.66.5'), + ('uncertainties', '3.2.3'), + ('orjson', '3.10.13'), +] + +exts_list = [ + ('palettable', '3.3.3', { + 'checksums': ['094dd7d9a5fc1cca4854773e5c1fc6a315b33bd5b3a8f47064928facaf0490a8'], + }), + ('latexcodec', '3.0.1', { + 'checksums': ['e78a6911cd72f9dec35031c6ec23584de6842bfbc4610a9678868d14cdfb0357'], + }), + ('pybtex', '0.25.1', { + 'checksums': ['9eaf90267c7e83e225af89fea65c370afbf65f458220d3946a9e3049e1eca491'], + }), + ('h11', '0.14.0', { + 'checksums': ['8f19fbbe99e72420ff35c00b27a34cb9937e902a8b810e2c88300c6f0a3b699d'], + }), + ('uvicorn', '0.35.0', { + 'checksums': ['bc662f087f7cf2ce11a1d7fd70b90c9f98ef2e2831556dd078d131b96cc94a01'], + }), + ('sshtunnel', '0.4.0', { + 'checksums': ['e7cb0ea774db81bf91844db22de72a40aae8f7b0f9bb9ba0f666d474ef6bf9fc'], + }), + ('dnspython', '2.7.0', { + 'modulename': False, + 'checksums': ['ce9c432eda0dc91cf618a5cedf1a4e142651196bbcd2c80e89ed5a907e5cfaf1'], + }), + ('pymongo', '4.10.1', { + 'checksums': ['a9de02be53b6bb98efe0b9eda84ffa1ec027fcb23a2de62c4f941d9a2f2f3330'], + }), + ('pydash', '8.0.5', { + 'checksums': ['7cc44ebfe5d362f4f5f06c74c8684143c5ac481376b059ff02570705523f9e2e'], + }), + ('python-dotenv', '1.1.1', { + 'modulename': 'dotenv', + 'sources': ['python_dotenv-%(version)s.tar.gz'], + 'checksums': ['a8a6399716257f45be6a007360200409fce5cda2661e3dec71d23dc15f6189ab'], + }), + ('typing_extensions', '4.12.0', { + 'checksums': ['8cbcdc8606ebcb0d95453ad7dc5065e6237b6aa230a31e81d0f440c30fed5fd8'], + }), + ('typing_inspection', '0.4.1', { + # Use wheel as source to avoid "TypeError: Field `project.license-files` must be a table" + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['389055682238f53b04f7badcb49b989835495a96700ced5dab2d8feae4b26f51'], + }), + ('pydantic-settings', '2.10.1', { + 'sources': { + 'source_urls': ['https://github.com/pydantic/pydantic-settings/archive/refs/tags/'], + 'download_filename': '%(version)s.tar.gz', + 'filename': '%(name)s-%(version)s.tar.gz', + }, + 'checksums': ['7cd8614d20b7ace259c99c9abd4b618a2213dc98cc6500834303acdc6e9ce1d2'], + }), + ('pymatgen_io_validation', '0.1.2', { + 'modulename': 'pymatgen.io.validation', + 'preinstallopts': "sed -i 's/0.1.0rc/%(version)s/' setup.py && ", + 'checksums': ['76632878ab2269356092dab5bae08c8f42418c3e15d4610f4eb304f0102e7f24'], + }), + ('emmet-core', '0.84.10', { + 'modulename': 'emmet', + 'sources': ['emmet_core-%(version)s.tar.gz'], + 'checksums': ['7da3ec4cd6aa6c9bdc5a1b6cd484c36284416311c29226776124fd2fb228fba7'], + }), + ('monty', '2025.3.3', { + 'checksums': ['16c1eb54b2372e765c2f3f14cff01cc76ab55c3cc12b27d49962fb8072310ae0'], + }), + ('sentinels', '1.0.0', { + 'checksums': ['7be0704d7fe1925e397e92d18669ace2f619c92b5d4eb21a89f31e026f9ff4b1'], + }), + ('mongomock', '4.3.0', { + 'checksums': ['32667b79066fabc12d4f17f16a8fd7361b5f4435208b3ba32c226e52212a8c30'], + }), + ('mongogrant', '0.3.3', { + 'checksums': ['ad494b8638adfa840cdd5568af44448dd43771b58102550cf7c61402b1620ab4'], + }), + ('sniffio', '1.3.1', { + 'checksums': ['f4324edc670a0f49750a81b895f35c3adb843cca46f0530f79fc1babb23789dc'], + }), + ('anyio', '4.9.0', { + 'checksums': ['673c0c244e15788651a4ff38710fea9675823028a6f08a5eda409e0c9840a028'], + }), + ('starlette', '0.47.1', { + 'checksums': ['aef012dd2b6be325ffa16698f9dc533614fb1cebd593a906b90dc1025529a79b'], + }), + ('fastapi', '0.116.1', { + 'checksums': ['ed52cbf946abfd70c5a0dccb24673f0670deeb517a88b3544d03c2a6bf283143'], + }), + ('aioitertools', '0.12.0', { + 'checksums': ['c2a9055b4fbb7705f561b9d86053e8af5d10cc845d22c32008c43490b2d8dd6b'], + }), + ('jsonlines', '4.0.0', { + 'checksums': ['0c6d2c09117550c089995247f605ae4cf77dd1533041d366351f6f298822ea74'], + }), + ('maggma', '0.71.5', { + 'checksums': ['5f14c13a512ee59fc7fa2ae714dc70a86b2fa7a02355cfe58a5d089466216419'], + }), + ('wrapt', '1.17.2', { + 'checksums': ['41388e9d4d1522446fe79d3213196bd9e3b301a336965b9e27ca2788ebd122f3'], + }), + ('smart-open', '7.3.0.post1', { + 'sources': ['smart_open-%(version)s.tar.gz'], + 'checksums': ['ce6a3d9bc1afbf6234ad13c010b77f8cd36d24636811e3c52c3b5160f5214d1e'], + }), + ('mp-api', '0.45.12', { + 'sources': ['mp_api-%(version)s.tar.gz'], + 'checksums': ['b79fe99b25b097df8d56a1ba4189cdf6f1879813d766580760365e0666128c9e'], + }), + ('bibtexparser', '1.4.3', { + 'checksums': ['a9c7ded64bc137720e4df0b1b7f12734edc1361185f1c9097048ff7c35af2b8f'], + }), + (name, version, { + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/materialsproject/pymatgen/archive/refs/tags'], + 'checksums': ['5fb34d91889816240e93888a64bdf0b8d17ae23c51b9f6f9dcd5c940a90f47a6'], + }), +] + +sanity_check_paths = { + 'files': ['bin/pmg'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["pmg --help"] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb new file mode 100644 index 000000000000..cf5c130326b1 --- /dev/null +++ b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb @@ -0,0 +1,20 @@ +easyblock = 'PythonPackage' + +name = 'uncertainties' +version = '3.2.3' + +homepage = 'http://uncertainties-python-package.readthedocs.io' +description = """Transparent calculations with uncertainties on the quantities involved (aka error propagation); + fast calculation of derivatives""" + +toolchain = {'name': 'foss', 'version': '2024a'} + +dependencies = [ + ('Python', '3.12.3'), + ('SciPy-bundle', '2024.05'), +] + +sources = [SOURCE_TAR_GZ] +checksums = ['76a5653e686f617a42922d546a239e9efce72e6b35411b7750a1d12dcba03031'] + +moduleclass = 'lib'