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44 lines
1.6 KiB
Bash
44 lines
1.6 KiB
Bash
# Maintainer: Eric Berquist <eric dot berquist at gmail dot com>
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_name="cclib"
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pkgname="python-${_name}"
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pkgver=2.0a1
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pkgrel=1
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pkgdesc="A library for parsing and interpreting the results of computational chemistry packages."
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arch=("any")
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url="http://cclib.github.io"
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license=("BSD-3-Clause")
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makedepends=("python-build"
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"python-installer"
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"python-setuptools"
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"python-versioningit"
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"python-wheel")
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depends=("python-packaging"
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"python-periodictable"
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"python-scipy")
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optdepends=('psi4: for Psi4 bridge'
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'python-ase: for ASE bridge'
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'python-biopython: for generating `BioPython.Atom`s of parsed results'
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'python-iodata: for reading proatom densities from horton'
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'python-openbabel: for generating `OBMol`s of results'
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'python-pandas: for generating DataFrames of parsed results'
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'python-pyquante2: for computing grid-based quantities with cube output'
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'python-pyscf: for PySCF bridge')
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source=("https://github.com/${_name}/${_name}/releases/download/v${pkgver}/${_name}-${pkgver}.tar.gz")
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sha256sums=('5df810ff91e04a4cc756bf5a6daed2da8877ebb9c1830fa90616ac218501bc15')
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prepare() {
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cd "${srcdir}/${_name}-${pkgver}"
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sed -i "s/versioningit~=2.0/versioningit/" pyproject.toml
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}
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build() {
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cd "${srcdir}/${_name}-${pkgver}"
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python -m build --wheel --no-isolation
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}
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package() {
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cd "${srcdir}/${_name}-${pkgver}"
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python -m installer --destdir="${pkgdir}" dist/*.whl
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install -D -m644 LICENSE "${pkgdir}"/usr/share/licenses/"${pkgname}"/LICENSE
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}
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