Repositories list

• pyscf

  Public
  Python module for quantum chemistry

  Python

  •

  Apache License 2.0

  •603•2•0•0•Updated Feb 24, 2025Feb 24, 2025

• CNEO-QM-MM-Example

  Public
  1•0•0•0•Updated Sep 9, 2024Sep 9, 2024

• gromacs

  Public
  Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

  C++

  •

  GNU Lesser General Public License v2.1

  •342•0•0•0•Updated Aug 27, 2024Aug 27, 2024

• cp2k

  Public
  Quantum chemistry and solid state physics software package

  Fortran

  •

  GNU General Public License v2.0

  •400•0•0•0•Updated Apr 1, 2024Apr 1, 2024

• Excited-state-CMES

  Public
  Jupyter Notebook

  •1•0•0•0•Updated Mar 31, 2023Mar 31, 2023

• libcint

  Public
  general GTO integrals for quantum chemistry

  C

  •

  BSD 2-Clause "Simplified" License

  •80•0•0•0•Updated Apr 12, 2022Apr 12, 2022

• PySCF-PCI

  Public
  Python

  •3•1•0•0•Updated Sep 17, 2021Sep 17, 2021