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py-biobb-gromacs: add new package (#42579)

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* 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>
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Dani 2024-02-13 17:03:06 +01:00 committed by GitHub
parent 4a04989bbb
commit 316a9a5d11
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# 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"))