From 44b5c1e41a61e3aa09ecd3cdefc8e0e49225a393 Mon Sep 17 00:00:00 2001 From: Jen Herting Date: Thu, 11 Nov 2021 14:58:29 -0500 Subject: New package: py-parmed (#27362) * [py-parmed] created template * [py-parmed] - added homepage - added description - removed fixmes - added dependencies --- .../repos/builtin/packages/py-parmed/package.py | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) create mode 100644 var/spack/repos/builtin/packages/py-parmed/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-parmed/package.py b/var/spack/repos/builtin/packages/py-parmed/package.py new file mode 100644 index 0000000000..1eaad013b5 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-parmed/package.py @@ -0,0 +1,21 @@ +# Copyright 2013-2021 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 import * + + +class PyParmed(PythonPackage): + """ParmEd is a general tool for aiding in investigations of + biomolecular systems using popular molecular simulation + packages, like Amber, CHARMM, and OpenMM written in + Python.""" + + homepage = "https://parmed.github.io/ParmEd/html/index.html" + pypi = "ParmEd/ParmEd-3.4.3.tar.gz" + + version('3.4.3', sha256='90afb155e3ffe69230a002922b28968464126d4450059f0bd97ceca679c6627c') + + depends_on('python@2.7:', type=('build', 'run')) + depends_on('py-setuptools', type='build') -- cgit v1.2.3-70-g09d2