python-pyscf 2.9.0

Python library for quantum chemistry calculations

PySCF (Python-based Simulations of Chemistry Framework) is a Python library for quantum chemistry calculations and method development. Most of the functionality is implemented in Python, while computationally critical parts are implemented in C.

Outputs: out
Website: https://github.com/pyscf/pyscf
Licenses: ASL 2.0
Package source: gnu/packages/chemistry.scm
Builds: See build status
Issues: See known issues

Installation

Install python-pyscf 2.9.0 as follows:

guix install python-pyscf@2.9.0

Or install the latest version:

guix install python-pyscf

You can also install packages in augmented, pure or containerized environments for development or simply to try them out without polluting your user profile. See the guix shell documentation for more information.