Repositories list

• harmonwig

  Public
  Harmonic Wigner sampling of molecules from ab initio QM calculations

  quantum-chemistry

  Python

  •

  MIT License

  •1•1•2•1•Updated Sep 2, 2024Sep 2, 2024

• aiidalab-ispg

  Public
  ATMOSPEC: ab initio UV/vis spectroscopy for everyone

  Python

  •

  MIT License

  •4•6•48•7•Updated Aug 19, 2024Aug 19, 2024

• aiidalab-ispg-docker-stack

  Public
  Dockerfile for ATMOSPEC AiidaLab app

  Shell

  •

  MIT License

  •0•0•5•1•Updated Jul 1, 2024Jul 1, 2024

• pydynpost

  Public
  Postprocessing tools for nonadiabatic molecular dynamics methods

  computational-chemistrypostprocessingnonadiabaticdynamics

  Python

  •

  MIT License

  •2•2•1•2•Updated Feb 15, 2024Feb 15, 2024

• optimwidths

  Public
  Tool for calculating the Gaussian width parameters of AIMS

  Fortran

  •1•1•0•0•Updated Dec 6, 2023Dec 6, 2023

• bagel

  Public
  Brilliantly Advanced General Electronic-structure Library

  C++

  •

  GNU General Public License v3.0

  •43•0•0•0•Updated Nov 22, 2023Nov 22, 2023