diff options
| author | Dani <44979434+d-beltran@users.noreply.github.com> | 2024-02-13 17:03:06 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2024-02-13 10:03:06 -0600 |
| commit | 316a9a5d11d3ede8bb145753a9825b4096339e68 (patch) | |
| tree | 5e2e2a29ef86d6d7f62022e542bf5e2527fa6e14 /var | |
| parent | 4a04989bbb633b2c53deaead7a177be57aca11c5 (diff) | |
| download | spack-316a9a5d11d3ede8bb145753a9825b4096339e68.tar.gz spack-316a9a5d11d3ede8bb145753a9825b4096339e68.tar.bz2 spack-316a9a5d11d3ede8bb145753a9825b4096339e68.tar.xz spack-316a9a5d11d3ede8bb145753a9825b4096339e68.zip | |
py-biobb-gromacs: add new package (#42579)
* new builtin package: py-biobb-gromacs
* Update var/spack/repos/builtin/packages/py-biobb-gromacs/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* added setuptools dependency
---------
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/py-biobb-gromacs/package.py | 24 |
1 files changed, 24 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/py-biobb-gromacs/package.py b/var/spack/repos/builtin/packages/py-biobb-gromacs/package.py new file mode 100644 index 0000000000..f0fe13caf0 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-biobb-gromacs/package.py @@ -0,0 +1,24 @@ +# Copyright 2013-2024 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 PyBiobbGromacs(PythonPackage): + """Biobb_gromacs is the Biobb module collection to perform + molecular dynamics simulations using the GROMACS MD suite""" + + pypi = "biobb_gromacs/biobb_gromacs-4.1.1.tar.gz" + + maintainers("d-beltran") + + # Versions + version("4.1.1", sha256="270cce747fc214471527438c8319bda0613be5b76da9f4684e6f138d1927d2f7") + + # Dependencies + depends_on("py-setuptools", type="build") + depends_on("python@3.8:", type=("build", "run")) + depends_on("py-biobb-common@4.1.0", type=("build", "run")) + depends_on("gromacs", type=("run")) |