diff options
Diffstat (limited to 'PKGBUILD')
-rw-r--r-- | PKGBUILD | 25 |
1 files changed, 19 insertions, 6 deletions
@@ -3,19 +3,32 @@ _name="QCEngine" _pkgname="qcengine" pkgname="python-${_pkgname}" -pkgver=0.26.0 -pkgrel=2 +pkgver=0.29.0 +pkgrel=1 pkgdesc="Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry" arch=("any") url="http://docs.qcarchive.molssi.org/projects/QCEngine/en/stable/" license=("MIT") +makedepends=("python-setuptools") depends=("python-qcelemental" "python-py-cpuinfo" "python-psutil") -checkdepends=("python-pytest") +optdepends=( + "dftd3" + "dftd4" + "gamess" + "mopac" + "mrchem" + "nwchem" + "openmm" + "psi4" + "rdkit" + "xtb" +) +checkdepends=("python-msgpack" "python-pytest") source=("https://github.com/MolSSI/${_name}/archive/v${pkgver}.tar.gz") -sha256sums=('0659fc6e92d0b8bd2252e4d0290543fdbf6fd5361943b4a43d429fe3074ab2dc') +sha256sums=('7d84cff53077345282cdf438e8ddfef8d006ed722a3fd0d2c25e2d7ff4e69cf9') build() { - cd "${srcdir}"/"${_name}"-"${pkgver}" + cd "${srcdir}/${_name}-${pkgver}" python setup.py build } @@ -27,5 +40,5 @@ package() { check() { cd "${srcdir}/${_name}-${pkgver}" - pytest -rsx -v ${_pkgname}/ + python -m pytest -v } |