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# Maintainer: Eric Berquist <eric dot berquist at gmail dot com>
_name="QCEngine"
_pkgname="qcengine"
pkgname="python-${_pkgname}"
pkgver=0.30.0
pkgrel=1
pkgdesc="Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry"
arch=("any")
url="http://docs.qcarchive.molssi.org/projects/QCEngine/en/stable/"
license=("MIT")
makedepends=("python-setuptools")
depends=("python-qcelemental" "python-py-cpuinfo" "python-psutil")
optdepends=(
"dftd3"
"dftd4"
"gamess"
"mopac"
"mrchem"
"nwchem"
"openmm"
"psi4"
"python-optking"
"python-pyberny"
"rdkit"
"xtb"
)
checkdepends=("python-msgpack" "python-pytest")
source=("https://github.com/MolSSI/${_name}/archive/v${pkgver}.tar.gz")
sha256sums=('a332991e45e0ff2e6906f42c5136ca8c15cb4c4f0b532c3b2b9a47d308fae4fa')
build() {
cd "${srcdir}/${_name}-${pkgver}"
python setup.py build
}
package() {
cd "${srcdir}/${_name}-${pkgver}"
python setup.py install --root="${pkgdir}"/ --optimize=1 --skip-build
install -Dm644 LICENSE "${pkgdir}"/usr/share/licenses/"${pkgname}"/LICENSE
}
check() {
cd "${srcdir}/${_name}-${pkgver}"
python -m pytest -v
}
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