Update for pyproject.toml-based build

2 files changed, 53 insertions, 9 deletions

diff --git a/.SRCINFO b/.SRCINFO
index f69bb3db940a..2fbe2ef6521f 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,18 +1,32 @@
 pkgbase = python-cclib-git
 	pkgdesc = A library for parsing and interpreting the results of computational chemistry packages. (git version)
-	pkgver = 1.7.2.r3755.5a881638
+	pkgver = 1.8.1.r4748.6832e465
 	pkgrel = 1
 	url = http://cclib.github.io
 	arch = any
 	license = BSD-3-Clause
-	makedepends = python-setuptools
+	checkdepends = psi4
+	checkdepends = python-biopython
+	checkdepends = python-iodata
+	checkdepends = python-pyquante2
+	checkdepends = python-pyscf
+	checkdepends = python-pytest
 	makedepends = git
+	makedepends = python-build
+	makedepends = python-installer
+	makedepends = python-setuptools
+	makedepends = python-wheel
 	depends = python-packaging
 	depends = python-periodictable
 	depends = python-scipy
-	optdepends = python-openbabel: for generating `OBMol`s of results
+	optdepends = psi4: for Psi4 bridge
+	optdepends = python-ase: for ASE bridge
 	optdepends = python-biopython: for generating `BioPython.Atom`s of parsed results
+	optdepends = python-iodata: for reading proatom densities from horton
+	optdepends = python-openbabel: for generating `OBMol`s of results
 	optdepends = python-pandas: for generating DataFrames of parsed results
+	optdepends = python-pyquante2: for computing grid-based quantities with cube output
+	optdepends = python-pyscf: for PySCF bridge
 	provides = python-cclib
 	conflicts = python-cclib
 	source = git+https://github.com/cclib/cclib
diff --git a/PKGBUILD b/PKGBUILD
index ea23a811594c..324928a4387a 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -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)