Repositories list

• cclib

  Public
  Parsers and algorithms for computational chemistry logfiles

  pythoncomputational-chemistryquantum-chemistry+ 1hacktoberfest

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •174•377•164•26•Updated Oct 17, 2025Oct 17, 2025

• cclib-data

  Public
  Computational chemistry logfiles used as regression tests by cclib

  regression-testscclibcomputational-chemistry-logfiles

  Roff

  •27•10•6•5•Updated Oct 17, 2025Oct 17, 2025

• .github

  Public
  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated Oct 11, 2025Oct 11, 2025

• cclib.github.io

  Public
  Pages for cclib

  HTML

  •12•9•1•0•Updated Jul 29, 2025Jul 29, 2025

• Cclib.jl

  Public
  Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

  juliacomputational-chemistryquantum-chemistry+ 3hacktoberfestpycallcclib

  Julia

  •

  Other

  •1•10•4•1•Updated Feb 17, 2025Feb 17, 2025

• pyquante2

  Public
  Fork of https://github.com/rpmuller/pyquante2 that works for all Python versions

  Python

  •

  Other

  •63•0•0•0•Updated Jun 5, 2024Jun 5, 2024

• QCSchema

  Public
  A Schema for Quantum Chemistry

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •38•0•0•0•Updated Feb 15, 2023Feb 15, 2023

• openchemvault

  Public
  Framework to build chemistry logfile data repository and access it through web

  Python

  •6•1•0•0•Updated Aug 31, 2017Aug 31, 2017

• sphinx_rtd_theme

  Public
  Sphinx theme for readthedocs.org

  CSS

  •

  MIT License

  •1.8k•1•0•0•Updated May 25, 2015May 25, 2015