{bio}[foss/2023a] OpenForceField-Toolkit v0.16.0

easybuild/easyconfigs/o/OpenForceField-Toolkit/OpenForceField-Toolkit-0.16.0-foss-2023a.eb

@@ -0,0 +1,144 @@
+easyblock = 'PythonBundle'
+
+name = 'OpenForceField-Toolkit'
+version = '0.16.0'
+
+homepage = 'https://github.com/openforcefield/openff-toolkit'
+description = """The Open Force Field Toolkit provides implementations of the SMIRNOFF format, 
+parameterization engine, and other tools."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+builddependencies = [('poetry', '1.5.1')]
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('SciPy-bundle', '2023.07'),
+    ('networkx', '3.1'),
+    ('typing-extensions', '4.9.0'),
+    ('pydantic', '2.5.3'),
+    ('tqdm', '4.66.1'),
+    ('OpenMM', '8.0.0'),
+    ('PyYAML', '6.0'),
+    ('RDKit', '2024.03.3'),
+    ('MDTraj', '1.9.9'),
+    ('JupyterNotebook', '7.0.2'),
+    ('AmberTools', '23.6'),
+    ('Pint', '0.23'),
+    ('nglview', '3.1.2'),
+]
+
+use_pip = True
+
+exts_list = [
+    ('qcelemental', '0.26.0', {
+        'checksums': ['a14e8510cdbfda645ef1461c1afd02efb599311733dbba5f83fcd1d6168a6ddd'],
+    }),
+    ('PyJWT', '2.8.0', {
+        'modulename': 'jwt',
+        'checksums': ['57e28d156e3d5c10088e0c68abb90bfac3df82b40a71bd0daa20c65ccd5c23de'],
+    }),
+    ('apsw', '3.46.0.0', {
+        'checksums': ['e128ccaab511f9a7fc48be6414f99a9197f83a69624d8ba40c1ca241bdef418e'],
+    }),
+    ('zstandard', '0.18.0', {
+        'checksums': ['0ac0357a0d985b4ff31a854744040d7b5754385d1f98f7145c30e02c6865cb6f'],
+    }),
+    ('qcportal', '0.55', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['f6eb86d6ace4ae6a71bbd8e2ee054305aff2c1da0198a3741b0d589c572a31b3'],
+    }),
+    ('cached-property', '1.5.2', {
+        'checksums': ['9fa5755838eecbb2d234c3aa390bd80fbd3ac6b6869109bfc1b499f7bd89a130'],
+    }),
+    ('cachetools', '5.3.3', {
+        'checksums': ['ba29e2dfa0b8b556606f097407ed1aa62080ee108ab0dc5ec9d6a723a007d105'],
+    }),
+    ('python-constraint', '1.4.0', {
+        'modulename': 'constraint',
+        'source_tmpl': '%(name)s-%(version)s.tar.bz2',
+        'checksums': ['501d6f17afe0032dfc6ea6c0f8acc12e44f992733f00e8538961031ef27ccb8e'],
+    }),
+    ('bson', '0.5.10', {
+        'checksums': ['d6511b2ab051139a9123c184de1a04227262173ad593429d21e443d6462d6590'],
+    }),
+    ('xmltodict', '0.13.0', {
+        'checksums': ['341595a488e3e01a85a9d8911d8912fd922ede5fecc4dce437eb4b6c8d037e56'],
+    }),
+    ('intermol', '0.1.2', {
+        'source_urls': ['https://github.com/shirtsgroup/InterMol/archive/'],
+        'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['a3065133ba16585a5db3807466a36242d191156525c33079cf46a97cedcfe835'],
+    }),
+    ('SMIRNOFF99Frosst', '1.1.0', {
+        'source_urls': ['https://github.com/openforcefield/smirnoff99Frosst/archive/'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['940c4ed3cd720e746549a3335f10b7b0d9047a67bc216ad45dd875be5c8ec467'],
+    }),
+    ('SMIRNOFF-Plugins', '2024.01.0', {
+        'source_urls': ['https://github.com/openforcefield/smirnoff-plugins/archive/'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['8ba4dbc6ed320f06f30bf42e8f70399bc3818becd668990693b51ddca183ff74'],
+    }),
+    ('OpenForceField-ForceFields', '2024.04.0', {
+        'modulename': 'openforcefields',
+        'source_urls': ['https://github.com/openforcefield/openff-forcefields/archive/'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['fc7094cdb74bf9f0ed665dfc716cc62c5a37def3fc7e852adeae0ae4b60169c7'],
+    }),
+    ('OpenForceField-Amber-FF-Ports', '0.0.4', {
+        'modulename': 'openff.amber_ff_ports',
+        'source_urls': ['https://github.com/openforcefield/openff-amber-ff-ports/archive/'],
+        'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['dbf2d1ccce06b0627b1eccae7e227ad800ff1cbac3e869344de265b178cc0207'],
+    }),
+    ('OpenForceField-Utilities', '0.1.12', {
+        'modulename': 'openff.utilities',
+        'source_urls': ['https://github.com/openforcefield/openff-utilities/archive/'],
+        'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['92882c5b87b40bdb4ee1e8c84c0ecc0fc83f26eaf3e3befde41bfdcf93d75dea'],
+    }),
+    ('OpenForceField-Units', '0.2.2', {
+        'modulename': 'openff.units',
+        'source_urls': ['https://github.com/openforcefield/openff-units/archive/'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['532746534c1937938580d5cfe98f414aff9bfbcc66970e115a88a38f6d5a2581'],
+    }),
+    ('OpenForceField-NAGL-Models', '0.2.0', {
+        'modulename': 'openff.nagl_models',
+        'source_urls': ['https://github.com/openforcefield/openff-nagl-models/archive/'],
+        'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['5ccc55d7f0fcd24577796fd8b2bfd85b035ee8060e441c1f7dfc6f1949b9dee5'],
+    }),
+    ('OpenForceField-Models', '0.1.2', {
+        'modulename': 'openff.models',
+        'source_urls': ['https://github.com/openforcefield/openff-models/archive/'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['cf2aa7ef467721f141149e4ce96134db390b27012f09996c4442a3fad2371653'],
+    }),
+    ('OpenForceField-Interchange', '0.3.27', {
+        'modulename': 'openff.interchange',
+        'source_urls': ['https://github.com/openforcefield/openff-interchange/archive/'],
+        'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['6b44ba8a89921b3843a5f9fc41dc4f8a0c784ba12221e3ea0fb8c1b01a10cf2e'],
+    }),
+    (name, version, {
+        'modulename': 'openff.toolkit',
+        'source_urls': ['https://github.com/openforcefield/openff-toolkit/archive/'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['70a81e914e86efd933819a5db05fc4400dcd23e12ad29398fdad46f2765b5634'],
+    }),
+]
+
+sanity_check_commands = [
+    "python -c 'from openff.toolkit import Molecule, Topology, ForceField'",
+    "python -c 'from openff.interchange import Interchange'",
+    "python -c 'from openff.units import unit'",
+    "python -c 'from openff.interchange.components.mdconfig import MDConfig'",
+    "python -c 'from openff.interchange.models import TopologyKey'",
+    "python -c 'from openff.toolkit.typing.engines.smirnoff import ForceField'",
+]
+
+sanity_pip_check = True
+
+moduleclass = 'bio'