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New package: py-fastfold (#34354)

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* New package: py-fastfold

* Fix dependencies for py-fastfold

* [py-fastfold] fix types

* [py-fastfold] relax strict versions

* Fix spack style manually

* [py-fastfold] relax python and py-requests upper bounds

* [py-fastfold] remove bad/unecessary depends_on
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Benjamin Meyers 2023-01-12 13:20:49 -05:00 committed by GitHub
parent 0da69a45e3
commit d260fa59c9
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var/spack/repos/builtin/packages/py-fastfold/package.py Normal file
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# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
class PyFastfold(PythonPackage):
"""Optimizing Protein Structure Prediction Model Training and Inference on
GPU Clusters."""
homepage = "https://github.com/hpcaitech/FastFold"
url = "https://github.com/hpcaitech/FastFold/archive/refs/tags/0.2.0.tar.gz"
maintainers = ["meyersbs"]
version("0.2.0", sha256="6760dbae9809b8b26219c9477489d34325807be504098901d0375fbdc3103f88")
# From README:
depends_on("python@3.8:", type=("build", "run")) # Req Relaxed (was @3.8:3.9)
depends_on("cuda@11.1:", type=("build", "run"))
depends_on("py-torch@1.10:+cuda", type=("build", "run"))
# From setup.py:
depends_on("py-setuptools", type="build")
depends_on("py-einops", type=("build", "run"))
depends_on("py-colossalai", type=("build", "run"))
# From environment.yml (to appease import errors):
depends_on("py-scipy@1.7.1:", type=("build", "run")) # Req relaxed (was @1.7.1)
depends_on("py-dm-tree@0.1.6:", type=("build", "run")) # Req relaxed (was @0.1.6)
depends_on("py-biopython@1.79:", type=("build", "run")) # Req relaxed (was @1.79)
depends_on("py-ml-collections@0.1.0:", type=("build", "run")) # Req relaxed (was @0.1.0)
depends_on("py-ray@2.0.0:", type=("build", "run")) # Req relaxed (was @2.0.0)
depends_on("py-pandas", type=("build", "run"))
depends_on("openmm@7.7.0:+cuda", type=("build", "run"))
depends_on("py-requests@2.26.0:", type=("build", "run")) # Req relaxed (was @2.26.0)
# From import errors:
depends_on("py-setproctitle", type=("build", "run"))
depends_on("py-pdbfixer", type=("build", "run"))
depends_on("py-pytorch-lightning", type=("build", "run"))