cclib

Parsers and algorithms for computational chemistry logfiles

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cclib cclib Public

Parsers and algorithms for computational chemistry logfiles

Python 422 186
cclib-data cclib-data Public

Computational chemistry logfiles used as regression tests by cclib

Nix 10 26
cclib.github.io cclib.github.io Public

Pages for cclib

HTML 9 12
Cclib.jl Cclib.jl Public

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

Julia 8 1
sphinx_rtd_theme sphinx_rtd_theme Public

Forked from readthedocs/sphinx_rtd_theme

Sphinx theme for readthedocs.org

CSS 1
openchemvault openchemvault Public

Forked from nitish6174/openchemvault

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

Python 1 1

Repositories

Type Language Sort

cclib Public
Parsers and algorithms for computational chemistry logfiles

cclib/cclib's past year of commit activity

Python 422 BSD-3-Clause 186 166 23 Updated Aug 20, 2026
cclib-data Public
Computational chemistry logfiles used as regression tests by cclib

cclib/cclib-data's past year of commit activity

Nix 10 26 6 7 Updated Aug 15, 2026
cclib.github.io Public
Pages for cclib

cclib/cclib.github.io's past year of commit activity

HTML 9 12 1 0 Updated Jul 16, 2026
pyquante2 Public Forked from berquist/pyquante2
Fork of https://github.com/rpmuller/pyquante2 that works for all Python versions

cclib/pyquante2's past year of commit activity

Python 0 63 0 0 Updated Jun 25, 2026
pyberny Public Forked from pyberny/pyberny
Molecular structure optimizer

cclib/pyberny's past year of commit activity

Python 0 MPL-2.0 30 0 0 Updated Jun 6, 2026
.github Public

cclib/.github's past year of commit activity

0 BSD-3-Clause 0 0 0 Updated Oct 11, 2025
Cclib.jl Public
Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

cclib/Cclib.jl's past year of commit activity

Julia 8 1 4 1 Updated Feb 17, 2025
QCSchema Public Forked from MolSSI/QCSchema
A Schema for Quantum Chemistry

cclib/QCSchema's past year of commit activity

Python 0 BSD-3-Clause 42 0 0 Updated Feb 15, 2023
openchemvault Public Forked from nitish6174/openchemvault
Framework to build chemistry logfile data repository and access it through web

cclib/openchemvault's past year of commit activity

Python 1 6 0 0 Updated Aug 31, 2017
sphinx_rtd_theme Public Forked from readthedocs/sphinx_rtd_theme
Sphinx theme for readthedocs.org

cclib/sphinx_rtd_theme's past year of commit activity

CSS 1 MIT 1,944 0 0 Updated May 25, 2015