PKGBUILD


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# Maintainer: Hector Mtz-Seara (hseara#at#gmail#com)
# Maintainer: Vedran Miletic <vedran AT miletic DOT net>

pkgname=python-mdanalysis
pkgver=2.7.0
pkgrel=1
pkgdesc="An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber."
url="http://www.mdanalysis.org/"
license=("GPL")
arch=('x86_64')
depends=('python-numpy' 'cython' 'python-mmtf' 'python-gsd' 'python-tqdm' 'python-griddataformats' 'python-scipy' 'python-biopython' 'python-fasteners' 'python-packaging' 'python-build' 'python-installer')
makedepends=("python-build" "python-installer" "python-wheel")
optdepends=('python-matplotlib: to use all MDAnalysis functions'
            'python-joblib: to use all MDAnalysis functions'
            'python-netcdf4: to operate on AMBER binary trajectories'
            'python-networkx: for analysis of lipid leaflets via MDAnalysis.analysis.leaflet')

	    source=(https://github.com/MDAnalysis/mdanalysis/archive/refs/tags/package-$pkgver.tar.gz
                    0001-Allow-using-newer-numpy.patch)
sha256sums=('06dc48170945271c9e52532b896f3e8b622026b7fb3683f5ec49a323b97ce800'
            '0e1633cf4295b70a561ba50f8870e6bad0f96c51fa9cb984bff8333abe24145a')

build() {
  cd $srcdir/mdanalysis-package-$pkgver/package
  patch -p1 -i $srcdir/0001-Allow-using-newer-numpy.patch
  python -m build --wheel --no-isolation
}

package(){
  cd $srcdir/mdanalysis-package-$pkgver/package
  python -m installer --destdir="$pkgdir" dist/*.whl
}