Package Details: python2-pyscf 1.6.1-1

Git Clone URL: https://aur.archlinux.org/python2-pyscf.git (read-only)
Package Base: python2-pyscf
Description: Python-based Simulations of Chemistry Framework
Upstream URL: http://sunqm.github.io/pyscf
Licenses: BSD
Conflicts: python2-pyscf-git
Provides: python2-pyscf=1.6.1
Submitter: katherlee
Maintainer: katherlee
Last Packager: katherlee
Votes: 1
Popularity: 0.000035
First Submitted: 2017-12-18 22:59
Last Updated: 2019-04-05 23:30

Latest Comments

dan.maftei commented on 2018-01-25 09:42

Good work!

Do you plan to add a python-pyscf package for python 3? I plan to use PySCF for teaching but I found it's installation procedure cumbersome in older versions.

Porting to python 3 is extremely simple. The following PKGBUILD sample also downloads and compiles the required libraries:

# Sample PKGBUILD for python-pyscf
pkgname='python-pyscf'
pkgver=1.4.2
pkgrel=1
pkgdesc="Python module for quantum chemistry"
provides=('python-pyscf')
arch=('x86_64')
url="https://github.com/sunqm/pyscf"
source=("https://github.com/sunqm/pyscf/archive/v${pkgver}.tar.gz")
md5sums=('1e75068dd0d050dcfae4a7316b0851e3')
license=('BSD')
depends=('python' 'python-numpy' 'python-scipy' 'python-h5py')
makedepends=('cmake')

build() {
    cd ${srcdir}/pyscf-${pkgver}/pyscf/lib
    mkdir build && cd build && cmake .. && make
}

package() {
    cd ${srcdir}/pyscf-${pkgver}
    python setup.py install --root="$pkgdir" --optimize=1   
}