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# Maintainer: Eric Berquist <eric dot berquist at gmail dot com>
_name="cclib"
pkgname="python-${_name}-git"
pkgver=1.8.1.r4748.6832e465
pkgrel=1
pkgdesc="A library for parsing and interpreting the results of computational chemistry packages. (git version)"
arch=("any")
url="http://cclib.github.io"
license=("BSD-3-Clause")
makedepends=("git"
"python-build"
"python-installer"
"python-setuptools"
"python-wheel")
checkdepends=("psi4"
"python-biopython"
"python-iodata"
"python-pyquante2"
"python-pyscf"
"python-pytest")
depends=("python-packaging" "python-periodictable" "python-scipy")
optdepends=('psi4: for Psi4 bridge'
'python-ase: for ASE bridge'
'python-biopython: for generating `BioPython.Atom`s of parsed results'
'python-iodata: for reading proatom densities from horton'
'python-openbabel: for generating `OBMol`s of results'
'python-pandas: for generating DataFrames of parsed results'
'python-pyquante2: for computing grid-based quantities with cube output'
'python-pyscf: for PySCF bridge')
provides=("python-${_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}/${_name}"
python -m installer --destdir="${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=$(git describe --tags --abbrev=0 | tr -d v)
_parent_major_ver=$(echo "${_parent_ver}" | cut -d "." -f 1)
_parent_minor_ver=$(echo "${_parent_ver}" | cut -d "." -f 2)
_parent_patch_ver=$(echo "${_parent_ver}" | cut -d "." -f 3)
# Don't use the patch version of the parent tag.
_git_patch_ver=$((_parent_patch_ver+1))
printf "%s.%s.%s.r%s.%s" \
"${_parent_major_ver}" \
"${_parent_minor_ver}" \
"${_git_patch_ver}" \
"$(git rev-list --count HEAD)" \
"$(git rev-parse --short HEAD)"
}
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