diff options
| author | Eric Berquist | 2019-11-05 19:34:33 -0500 |
|---|---|---|
| committer | Eric Berquist | 2019-11-05 19:34:53 -0500 |
| commit | 531e781581ae8f772020cf48576d795a2444c272 (patch) | |
| tree | 44241a666960baa7d720f1b0ad1307a14de77941 | |
| download | aur-531e781581ae8f772020cf48576d795a2444c272.tar.gz | |
Initial commit
| -rw-r--r-- | .SRCINFO | 16 | ||||
| -rw-r--r-- | .gitignore | 8 | ||||
| -rw-r--r-- | PKGBUILD | 31 |
3 files changed, 55 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..bfc1727686e0 --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,16 @@ +pkgbase = python-qcengine + pkgdesc = Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry + pkgver = 0.11.0 + pkgrel = 1 + url = http://docs.qcarchive.molssi.org/projects/QCEngine/en/stable/ + arch = any + license = MIT + checkdepends = python-pytest-cov + depends = python-qcelemental + depends = python-py-cpuinfo + depends = python-psutil + source = https://github.com/MolSSI/qcengine/archive/v0.11.0.tar.gz + sha256sums = 0d1e2e5464f02b8bb0446f8f929428a440a406a652df48b1dc8b41dd95efbd5b + +pkgname = python-qcengine + diff --git a/.gitignore b/.gitignore new file mode 100644 index 000000000000..dec787d8c50e --- /dev/null +++ b/.gitignore @@ -0,0 +1,8 @@ +# makepkg files +pkg/ +src/ +*.xz + +# source files +*.gz +cclib/ diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..594e20bb55c8 --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,31 @@ +# Maintainer: Eric Berquist <eric dot berquist at gmail dot com> + +_name="QCEngine" +_pkgname="qcengine" +pkgname="python-${_pkgname}" +pkgver=0.11.0 +pkgrel=1 +pkgdesc="Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry" +arch=("any") +url="http://docs.qcarchive.molssi.org/projects/QCEngine/en/stable/" +license=("MIT") +depends=("python-qcelemental" "python-py-cpuinfo" "python-psutil") +checkdepends=("python-pytest-cov") +source=("https://github.com/MolSSI/${_pkgname}/archive/v${pkgver}.tar.gz") +sha256sums=('0d1e2e5464f02b8bb0446f8f929428a440a406a652df48b1dc8b41dd95efbd5b') + +build() { + cd "${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}-${pkgver}" + pytest -rsx -v --cov=${_pkgname}/ ${_pkgname}/ +} |