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{bio}[foss/2025a] ProteinMPNN v1.0.1-20230627 w/ CUDA 12.8.0 #25787

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{bio}[foss/2025a] ProteinMPNN v1.0.1-20230627 w/ CUDA 12.8.0 #25787

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14d48de
adding easyconfigs: ProteinMPNN-1.0.1-20230627-foss-2025a-CUDA-12.8.0.eb
Apr 16, 2026
720fb48
Point to PyTorch whl version
Apr 16, 2026
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43 changes: 43 additions & 0 deletions easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2025a-CUDA-12.8.0.eb
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easyblock = 'Tarball'

name = 'ProteinMPNN'
version = '1.0.1-20230627'
local_commit = '8907e6671bfbfc92303b5f79c4b5e6ce47cdef57'
versionsuffix = '-CUDA-%(cudaver)s'

homepage = 'https://github.com/dauparas/ProteinMPNN'
description = """A deep learning based protein sequence design method is
described that is widely applicable to current design challenges and shows
outstanding performance in both in silico and experimental tests.
"""

toolchain = {'name': 'foss', 'version': '2025a'}

github_account = 'dauparas'
source_urls = [GITHUB_SOURCE]
sources = [{'download_filename': f'{local_commit}.tar.gz', 'filename': SOURCE_TAR_GZ}]
checksums = ['2e11f385074facb06e12496acde80756b34504f0f70bf78714fb07fe9244f398']

dependencies = [
('CUDA', '12.8.0', '', SYSTEM),
('PyTorch', '2.9.1', f'{versionsuffix}-whl'),
('PyTorch-bundle', '2.9.1', f'{versionsuffix}-whl'), # torchaudio, torchvision
]

postinstallcmds = [
'chmod a+x %(installdir)s/protein_mpnn_run.py',
'chmod a+x %(installdir)s/helper_scripts/*.py'
]

sanity_check_paths = {
'files': ['protein_mpnn_run.py'],
'dirs': ['examples'],
}

fix_python_shebang_for = ['protein_mpnn_run.py', 'helper_scripts/*.py']

sanity_check_commands = ['protein_mpnn_run.py --help']

modextrapaths = {'PATH': ['', 'helper_scripts']}

moduleclass = 'bio'
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