{ai,chem,lib,tools}[foss/2024a] torch-dftd v0.5.1 w/ CUDA 12.6.0

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'

easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb

@@ -0,0 +1,157 @@
+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'

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'

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'