From 9d60f9c3ca6fceb8079cf5f358a742a34dbd5454 Mon Sep 17 00:00:00 2001 From: WilleBell Date: Fri, 18 Jul 2025 14:02:07 +0200 Subject: [PATCH 1/4] adding easyconfigs: torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb, pymatgen-2025.6.14-foss-2024a.eb, paramiko-3.5.1-GCCcore-13.3.0.eb, uncertainties-3.2.3-foss-2024a.eb --- .../paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb | 41 +++++ .../pymatgen/pymatgen-2025.6.14-foss-2024a.eb | 161 ++++++++++++++++++ ...torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb | 30 ++++ .../uncertainties-3.2.3-foss-2024a.eb | 20 +++ 4 files changed, 252 insertions(+) create mode 100644 easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb create mode 100644 easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb create mode 100644 easybuild/easyconfigs/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb create mode 100644 easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb 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..1e97c99362ad --- /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'), +] + +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'), + ('PDM', '2.18.2'), +] + +""" +typing-inspection 0.4.1 has requirement typing-extensions>=4.12.0, but you have typing-extensions 4.11.0 +""" + +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'], + }), + ('emmet-core', '0.84.8', { + 'modulename': 'emmet', + 'sources': ['emmet_core-%(version)s.tar.gz'], + 'checksums': ['ca30f20c30b37af89e99c4ee2acf5f3ed376a4a56e02695dc00253f3e6f28ce2'], + }), + ('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', { + 'preinstallopts': "sed -i 's/pandas>=2.1.4/pandas>=2.1.3/g' pyproject.toml && ", + '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', '0.45.7', { + 'sources': ['mp_api-%(version)s.tar.gz'], + 'checksums': ['bc0e24e7fd230db56445d8ecc1775badec3031b7f141a7301514c8a61b9f10cc'], + }), + ('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/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb b/easybuild/easyconfigs/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb new file mode 100644 index 000000000000..29eb6d33dae5 --- /dev/null +++ b/easybuild/easyconfigs/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonBundle' + +name = 'torch-dftd' +version = '0.5.1' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://pypi.org/project/torch-dftd' +description = """ +pytorch implementation of dftd2 & dftd3 +""" + +toolchain = {'name': 'foss', 'version': '2024a'} + +dependencies = [ + ('Python', '3.12.3'), + ('CUDA', '12.6.0', '', SYSTEM), + ('PyTorch', '2.6.0', versionsuffix), + ('ASE', '3.23.0'), + ('pymatgen', '2025.6.14'), +] + + +exts_list = [ + (name, version, { + 'source_tmpl': 'torch_dftd-%(version)s-py3-none-any.whl', + 'checksums': ['4ab2333132a3502568106b338988ad5a88fb7328a5c1a0f87eaebc50b7cc337e'], + }), +] + +moduleclass = 'ai' 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' From 56b996060cfbabda72fce05c643f5e49d1bb8e0d Mon Sep 17 00:00:00 2001 From: Cintia Willemyns <115622907+WilleBell@users.noreply.github.com> Date: Fri, 18 Jul 2025 14:12:55 +0200 Subject: [PATCH 2/4] Remove comment --- .../easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb | 4 ---- 1 file changed, 4 deletions(-) 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 index 1e97c99362ad..0b06fae82ea8 100644 --- a/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb +++ b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb @@ -37,10 +37,6 @@ dependencies = [ ('PDM', '2.18.2'), ] -""" -typing-inspection 0.4.1 has requirement typing-extensions>=4.12.0, but you have typing-extensions 4.11.0 -""" - exts_list = [ ('palettable', '3.3.3', { 'checksums': ['094dd7d9a5fc1cca4854773e5c1fc6a315b33bd5b3a8f47064928facaf0490a8'], From c384e8cd8a25d5594c4e6009e4a1a903c6e93470 Mon Sep 17 00:00:00 2001 From: WilleBell Date: Tue, 7 Oct 2025 11:52:07 +0200 Subject: [PATCH 3/4] Remove pymatgen to make separate PR --- .../paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb | 41 ----- .../pymatgen/pymatgen-2025.6.14-foss-2024a.eb | 157 ------------------ .../uncertainties-3.2.3-foss-2024a.eb | 20 --- 3 files changed, 218 deletions(-) delete mode 100644 easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb delete mode 100644 easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb delete mode 100644 easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb 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 deleted file mode 100644 index cbee6fa1e530..000000000000 --- a/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb +++ /dev/null @@ -1,41 +0,0 @@ -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 deleted file mode 100644 index 0b06fae82ea8..000000000000 --- a/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb +++ /dev/null @@ -1,157 +0,0 @@ -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'), -] - -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'), - ('PDM', '2.18.2'), -] - -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'], - }), - ('emmet-core', '0.84.8', { - 'modulename': 'emmet', - 'sources': ['emmet_core-%(version)s.tar.gz'], - 'checksums': ['ca30f20c30b37af89e99c4ee2acf5f3ed376a4a56e02695dc00253f3e6f28ce2'], - }), - ('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', { - 'preinstallopts': "sed -i 's/pandas>=2.1.4/pandas>=2.1.3/g' pyproject.toml && ", - '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', '0.45.7', { - 'sources': ['mp_api-%(version)s.tar.gz'], - 'checksums': ['bc0e24e7fd230db56445d8ecc1775badec3031b7f141a7301514c8a61b9f10cc'], - }), - ('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 deleted file mode 100644 index cf5c130326b1..000000000000 --- a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb +++ /dev/null @@ -1,20 +0,0 @@ -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' From bce54bf89598a33b91921d0cfa89f95f1d5857ed Mon Sep 17 00:00:00 2001 From: Cintia Willemyns <115622907+WilleBell@users.noreply.github.com> Date: Fri, 22 May 2026 15:09:27 +0200 Subject: [PATCH 4/4] Update PyTorch version to 2.7.1 --- .../t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb b/easybuild/easyconfigs/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb index 29eb6d33dae5..e334fe30df79 100644 --- a/easybuild/easyconfigs/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb +++ b/easybuild/easyconfigs/t/torch-dftd/torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb @@ -14,7 +14,7 @@ toolchain = {'name': 'foss', 'version': '2024a'} dependencies = [ ('Python', '3.12.3'), ('CUDA', '12.6.0', '', SYSTEM), - ('PyTorch', '2.6.0', versionsuffix), + ('PyTorch', '2.7.1', versionsuffix), ('ASE', '3.23.0'), ('pymatgen', '2025.6.14'), ]