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    10 repositories

    • cclib-data

      Public
      Computational chemistry logfiles used as regression tests by cclib
      regression-testscclibcomputational-chemistry-logfiles
      regression-testscclibcomputational-chemistry-logfiles
      Nix
      •26•10•6•10•Updated Oct 26, 2026Oct 26, 2026

    • cclib

      Public
      Parsers and algorithms for computational chemistry logfiles
      pythoncomputational-chemistryquantum-chemistry
      pythoncomputational-chemistryquantum-chemistry
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •193•431•173•35•Updated Oct 26, 2026Oct 26, 2026

    • cclib.github.io

      Public
      Pages for cclib
      HTML
      •12•9•1•0•Updated Aug 28, 2026Aug 28, 2026

    • pyquante2

      Public
      Fork of https://github.com/rpmuller/pyquante2 that works for all Python versions
      Python
      •
      Other
      •64•0•0•0•Updated Jun 25, 2026Jun 25, 2026

    • pyberny

      Public
      Molecular structure optimizer
      Python
      •
      Mozilla Public License 2.0
      •29•0•0•0•Updated Jun 6, 2026Jun 6, 2026

    • .github

      Public
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Oct 11, 2025Oct 11, 2025

    • Cclib.jl

      Public
      Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
      juliacomputational-chemistryquantum-chemistry
      juliacomputational-chemistryquantum-chemistryhacktoberfestpycallcclib
      Julia
      •
      Other
      •1•8•4•1•Updated Feb 17, 2025Feb 17, 2025

    • QCSchema

      Public
      A Schema for Quantum Chemistry
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •41•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
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