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new file: a/AlphaPulldown/AlphaPulldown-0.30.7-fosscuda-2020b.eb new file: o/OpenMM/OpenMM-7.5.0-fosscuda-2020b.eb new file: t/TensorFlow/TensorFlow-2.4.1-foss-2020b.eb new file: t/TensorFlow/TensorFlow-2.4.1-fosscuda-2020b.eb
87 lines
3.1 KiB
Plaintext
87 lines
3.1 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'PythonBundle'
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name = 'AlphaPulldown'
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version = '0.30.7'
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homepage = 'https://github.com/KosinskiLab/AlphaPulldown'
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description = """AlphaPulldown is a Python package that streamlines protein-protein
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interaction screens and high-throughput modelling of higher-order oligomers using AlphaFold-Multimer"""
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toolchain = {'name': 'foss', 'version': '2020b'}
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dependencies = [
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('Python', '3.8.6'),
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('OpenMM', '7.5.0'),
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('Kalign', '3.3.1'),
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('PyYAML', '5.3.1'),
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('cctbx-base', '2020.8'),
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('jax', '0.2.19'), # also provides absl-py
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('Biopython', '1.78'),
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('h5py', '3.1.0'),
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('IPython', '7.18.1'),
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('JupyterLab', '2.2.8'),
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('matplotlib', '3.3.3'),
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('TensorFlow', '2.4.1'),
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('tqdm', '4.56.2'),
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# ('dm-tree', '0.1.5'),
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]
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use_pip = True
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exts_list = [
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('py3Dmol', '2.0.1.post1', {
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'modulename': 'py3Dmol',
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'checksums': ['add70ecf8f647970925eb8c1043c5c1343813fa49e613b77f0628e522c4148ac'],
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}),
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('PDBFixer', '1.7', {
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'source_urls': ['https://github.com/openmm/pdbfixer/archive/refs/tags/'],
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'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
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'checksums': ['a0bef3c52a7bbe69a6aea5333f51f3e7d158339be5829aed19b0344bd66d4eea'],
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}),
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('dm-haiku', '0.0.4', {
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'modulename': 'haiku',
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'patches': ['%(name)s-%(version)s_fix-deps.patch'],
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'source_urls': ['https://github.com/deepmind/dm-haiku/archive/refs/tags/'],
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'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
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'checksums': [
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{'dm-haiku-0.0.4.tar.gz': 'e9896d161938b53f869fde207f3f6fca496d09b2a47d21dd9b6b65e897ad6aab'},
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{'dm-haiku-0.0.4_fix-deps.patch': 'c509e0aa049401f340234b0a5eba59c9e8af8eff94b9e92f0693aeadfa4c5aa8'},
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],
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}),
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('toolz', '0.11.1', {
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'checksums': ['c7a47921f07822fe534fb1c01c9931ab335a4390c782bd28c6bcc7c2f71f3fbf'],
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}),
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('importlib-resources', '5.12.0', {
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'modulename': 'importlib_resources',
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'source_tmpl': 'importlib_resources-%(version)s.tar.gz',
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'checksums': ['4be82589bf5c1d7999aedf2a45159d10cb3ca4f19b2271f8792bc8e6da7b22f6'],
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}),
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('contextlib2', '21.6.0', {
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'checksums': ['ab1e2bfe1d01d968e1b7e8d9023bc51ef3509bba217bb730cee3827e1ee82869'],
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}),
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('ml-collections', '0.1.1', {
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'sources': ['ml_collections-%(version)s.tar.gz'],
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'checksums': ['3fefcc72ec433aa1e5d32307a3e474bbb67f405be814ea52a2166bfc9dbe68cc'],
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}),
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(name, version, {
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'patches': ['%(name)s-0.30.4_fix-deps.patch'],
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'sources': ['%(namelower)s-%(version)s.tar.gz'],
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'checksums': [
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{'alphapulldown-0.30.7.tar.gz': '94388d37ed2eb8607bca0f07ca095eba'},
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{'AlphaPulldown-0.30.4_fix-deps.patch': 'fc5bf395cb36d02efa6d538df49749e722b2d2c257197e3dac83a81c9405c0c9'},
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],
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}),
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]
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#sanity_pip_check = True
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sanity_check_paths = {
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'files': ['bin/run_multimer_jobs.py', 'bin/rename_colab_search_a3m.py'],
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'dirs': ['lib/python%(pyshortver)s/site-packages/alphapulldown'],
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}
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moduleclass = 'data'
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