From 70142ac9dd933741cc87aa6848ae3f80f11e214a Mon Sep 17 00:00:00 2001
From: Guoyi Zhang <kuoi@bioarchlinux.org>
Date: Sat, 8 Feb 2025 15:29:15 +1100
Subject: [PATCH] python-cclib: fix the build

---
 BioArchLinux/python-cclib/PKGBUILD | 40 ++++++++++++++++++++++--------
 1 file changed, 30 insertions(+), 10 deletions(-)

diff --git a/BioArchLinux/python-cclib/PKGBUILD b/BioArchLinux/python-cclib/PKGBUILD
index b5197de505..24dc3f7f58 100644
--- a/BioArchLinux/python-cclib/PKGBUILD
+++ b/BioArchLinux/python-cclib/PKGBUILD
@@ -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
 }