python-cclib: fix the build

This commit is contained in:
Guoyi Zhang 2025-02-08 15:29:15 +11:00
parent 5fd8819572
commit 70142ac9dd

View file

@ -2,23 +2,43 @@
_name="cclib"
pkgname="python-${_name}"
pkgver=1.8
pkgrel=1
pkgver=1.8.1
pkgrel=0
pkgdesc="A library for parsing and interpreting the results of computational chemistry packages."
arch=("any")
url="http://cclib.github.io"
license=("BSD-3-Clause")
makedepends=("python-setuptools")
depends=("python-numpy" "python-packaging" "python-periodictable")
optdepends=('python-openbabel: for generating `OBMol`s of results'
makedepends=("python-build"
"python-installer"
"python-setuptools"
"python-versioningit"
"python-wheel")
depends=("python-packaging"
"python-periodictable"
"python-scipy")
optdepends=('psi4: for Psi4 bridge'
'python-ase: for ASE bridge'
'python-biopython: for generating `BioPython.Atom`s of parsed results'
'python-iodata: for reading proatom densities from horton'
'python-openbabel: for generating `OBMol`s of results'
'python-pandas: for generating DataFrames of parsed results'
'python-scipy: for calculating properties of nuclear configurations')
source=("https://github.com/${_name}/${_name}/archive/v${pkgver}.tar.gz")
sha256sums=('e77af29ff437a0376d67fa6b3998a3cbd653a8513b5d6b33e8dd8c3c00f87664')
'python-pyquante2: for computing grid-based quantities with cube output'
'python-pyscf: for PySCF bridge')
source=("https://github.com/${_name}/${_name}/releases/download/v${pkgver}/${_name}-${pkgver}.tar.gz")
sha256sums=('d10aa2352479fcdaa86cc32055a8ae7f98ce26523ea928944ab2256f0875d605')
prepare() {
cd "${srcdir}/${_name}-${pkgver}"
sed -i "s/versioningit~=2.0/versioningit/" pyproject.toml
}
build() {
cd "${srcdir}/${_name}-${pkgver}"
python -m build --wheel --no-isolation
}
package() {
cd "${srcdir}/${_name}-${pkgver}"
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
}