Fedora Packages

python3-pyscf Subpackage of python-pyscf

Python 3 module for quantum chemistry

Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. The package provides a wide range of tools to support simulations of finite‐size systems, extended systems with periodic boundary conditions, low‐dimensional periodic systems, and custom Hamiltonians, using mean‐field and post‐mean‐field methods with standard Gaussian basis functions. To ensure ease of extensibility, PySCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran‐based quantum chemistry programs.

Releases Overview

Release Stable Testing
Fedora Rawhide 2.1.1-1.fc38 -
Fedora 37 2.1.1-1.fc37 -
Fedora 36 2.0.1-4.fc36 -
Fedora 35 1.7.6-4.fc35 -
File a new bug report »
Package Info

You can contact the maintainers of this package via email at python-pyscf dash maintainers at fedoraproject dot org.



Sources on Pagure