diff options
Diffstat (limited to 'PKGBUILD')
| -rw-r--r-- | PKGBUILD | 42 |
1 files changed, 36 insertions, 6 deletions
@@ -2,28 +2,58 @@ _name="cclib" pkgname="python-${_name}-git" -pkgver=1.7.2.r3755.5a881638 +pkgver=1.8.1.r4748.6832e465 pkgrel=1 pkgdesc="A library for parsing and interpreting the results of computational chemistry packages. (git version)" arch=("any") url="http://cclib.github.io" license=("BSD-3-Clause") -makedepends=("python-setuptools" "git") +makedepends=("git" + "python-build" + "python-installer" + "python-setuptools" + "python-wheel") +checkdepends=("psi4" + "python-biopython" + "python-iodata" + "python-pyquante2" + "python-pyscf" + "python-pytest") depends=("python-packaging" "python-periodictable" "python-scipy") -optdepends=('python-openbabel: for generating `OBMol`s of results' +optdepends=('psi4: for Psi4 bridge' + 'python-ase: for ASE bridge' 'python-biopython: for generating `BioPython.Atom`s of parsed results' - 'python-pandas: for generating DataFrames of parsed results') + 'python-iodata: for reading proatom densities from horton' + 'python-openbabel: for generating `OBMol`s of results' + 'python-pandas: for generating DataFrames of parsed results' + 'python-pyquante2: for computing grid-based quantities with cube output' + 'python-pyscf: for PySCF bridge') provides=("python-${_name}") conflicts=("python-${_name}") source=("git+https://github.com/${_name}/${_name}") sha256sums=('SKIP') +prepare() { + git -C "${srcdir}/${_name}" clean -dfx +} + +build() { + cd "${srcdir}/${_name}" + python -m build --wheel --no-isolation +} + package() { cd "${srcdir}/${_name}" - python setup.py install --root="${pkgdir}" --optimize=1 - install -D -m644 LICENSE "${pkgdir}"/usr/share/licenses/${pkgname}/LICENSE + python -m installer --destdir="${pkgdir}" dist/*.whl + install -D -m644 LICENSE "${pkgdir}"/usr/share/licenses/"${pkgname}"/LICENSE } +# Requires many heavy dependencies +# check() { +# cd "${srcdir}/${_name}" +# python -m pytest +# } + pkgver() { cd "${srcdir}/${_name}" _parent_ver=$(git describe --tags --abbrev=0 | tr -d v) |