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# Copyright 2022-2026 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
PYTHON_COMPAT=( python3_{13..14} )
DISTUTILS_EXT=1
DISTUTILS_USE_PEP517=setuptools
inherit distutils-r1
DESCRIPTION="Parameter and topology file editor and molecular mechanical simulator engine"
HOMEPAGE="https://parmed.github.io/ParmEd/html/index.html"
SRC_URI="https://github.com/${PN}/${PN}/archive/refs/tags/${PV}.tar.gz -> ${P}.tar.gz"
LICENSE="LGPL-2"
SLOT="0"
KEYWORDS="~amd64"
DEPEND="dev-python/numpy[${PYTHON_USEDEP}]"
RDEPEND="${DEPEND}"
PATCHES=(
# From Debian
"${FILESDIR}/${PN}-4.3.1-openmm-tests.patch"
"${FILESDIR}/${PN}-4.3.1-network-tests.patch"
)
distutils_enable_tests pytest
python_test() {
# disable online tests and those needing rdkit
local -x CI=true
epytest -k 'not test_deserialize_integrator and not test_download and not test_optimized_reader and not test_delete_bond'
}
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