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| author | Benjamin Meyers <meyersbs@users.noreply.github.com> | 2023-01-12 13:20:49 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-01-12 12:20:49 -0600 |
| commit | d260fa59c9dc2ef8ac0e67004615a514b1556fad (patch) | |
| tree | 1492a876a20728e2bdf39a3716b4ac2eb1cdf9a8 /var | |
| parent | 0da69a45e3abc6c485b6ff683426e85905f90908 (diff) | |
| download | spack-d260fa59c9dc2ef8ac0e67004615a514b1556fad.tar.gz spack-d260fa59c9dc2ef8ac0e67004615a514b1556fad.tar.bz2 spack-d260fa59c9dc2ef8ac0e67004615a514b1556fad.tar.xz spack-d260fa59c9dc2ef8ac0e67004615a514b1556fad.zip | |
New package: py-fastfold (#34354)
* 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
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/py-fastfold/package.py | 40 |
1 files changed, 40 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/py-fastfold/package.py b/var/spack/repos/builtin/packages/py-fastfold/package.py new file mode 100644 index 0000000000..d5752a2eaa --- /dev/null +++ b/var/spack/repos/builtin/packages/py-fastfold/package.py @@ -0,0 +1,40 @@ +# 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")) |