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sci-chemistry/ParmEd - 4.3.1 (gentoo)

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Install

Install this version:

emerge -a =sci-chemistry/ParmEd-4.3.1

If this version is masked, you can unmask it using the autounmask tool or standard emerge options:

autounmask =sci-chemistry/ParmEd-4.3.1

Or alternatively:

emerge --autounmask-write -a =sci-chemistry/ParmEd-4.3.1

Package Information

Description:
Parameter and topology file editor and molecular mechanical simulator engine
Homepage:
https://parmed.github.io/ParmEd/html/index.html
License:
LGPL-2

Ebuild Details

Version EAPI Keywords Slot
4.3.1 8 ~amd64 0
View Raw Ebuild 
# Copyright 2022-2026 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2

EAPI=8

PYTHON_COMPAT=( python3_{11..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'
}

Inherited Eclasses

distutils-r1

Dependencies

DEPEND

dev-python/numpy[]

RDEPEND

dev-python/numpy[]

Manifest for 4.3.1

Type File Size Source URLs
DIST ParmEd-4.3.1.tar.gz 70098028 bytes https://github.com/ParmEd/ParmEd/archive/refs/tags/4.3.1.tar.gz