44 lines
2.0 KiB
Python
44 lines
2.0 KiB
Python
# Copyright Spack Project Developers. See COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.package import *
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class PyFastfold(PythonPackage):
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"""Optimizing Protein Structure Prediction Model Training and Inference on
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GPU Clusters."""
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homepage = "https://github.com/hpcaitech/FastFold"
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url = "https://github.com/hpcaitech/FastFold/archive/refs/tags/0.2.0.tar.gz"
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maintainers("meyersbs")
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version("0.2.0", sha256="6760dbae9809b8b26219c9477489d34325807be504098901d0375fbdc3103f88")
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depends_on("cxx", type="build") # generated
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# From README:
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depends_on("python@3.8:", type=("build", "run")) # Req Relaxed (was @3.8:3.9)
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depends_on("cuda@11.1:", type=("build", "run"))
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depends_on("py-torch@1.10:+cuda", type=("build", "run"))
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# From setup.py:
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depends_on("py-setuptools", type="build")
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depends_on("py-einops", type=("build", "run"))
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depends_on("py-colossalai", type=("build", "run"))
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# From environment.yml (to appease import errors):
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depends_on("py-scipy@1.7.1:", type=("build", "run")) # Req relaxed (was @1.7.1)
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depends_on("py-dm-tree@0.1.6:", type=("build", "run")) # Req relaxed (was @0.1.6)
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depends_on("py-biopython@1.79:", type=("build", "run")) # Req relaxed (was @1.79)
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depends_on("py-ml-collections@0.1.0:", type=("build", "run")) # Req relaxed (was @0.1.0)
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depends_on("py-ray@2.0.0:", type=("build", "run")) # Req relaxed (was @2.0.0)
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depends_on("py-pandas", type=("build", "run"))
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depends_on("openmm@7.7.0:+cuda", type=("build", "run"))
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depends_on("py-requests@2.26.0:", type=("build", "run")) # Req relaxed (was @2.26.0)
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# From import errors:
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depends_on("py-setproctitle", type=("build", "run"))
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depends_on("py-pdbfixer", type=("build", "run"))
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depends_on("py-pytorch-lightning", type=("build", "run"))
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# py-fastfold uses np.int, which was removed in py-numpy@1.24.0
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depends_on("py-numpy@:1.23", when="@0.2.0", type=("build", "run"))
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