Repositories list

• best-practices-namd

  Public
  Best practices Guide on nonadiabatic molecular dynamics

  TeX

  •0•2•0•0•Updated Jan 10, 2026Jan 10, 2026

• harmonwig

  Public
  Harmonic Wigner sampling of molecules from ab initio QM calculations

  quantum-chemistry

  Python

  •

  MIT License

  •1•3•5•3•Updated Jan 5, 2026Jan 5, 2026

• aiidalab-ispg

  Public
  ATMOSPEC: ab initio UV/vis spectroscopy for everyone

  Python

  •

  MIT License

  •5•10•54•7•Updated Nov 1, 2025Nov 1, 2025

• aiidalab-ispg-docker-stack

  Public
  Dockerfile for ATMOSPEC AiidaLab app

  Shell

  •

  MIT License

  •0•0•5•1•Updated Nov 1, 2025Nov 1, 2025

• fms90-redux-manual

  Public
  Manual for the open source version of the fms90 code.

  TeX

  •0•0•0•0•Updated Oct 14, 2025Oct 14, 2025

• PyNEAppLES

  Public
  Tools for performing electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM).

  Python

  •

  MIT License

  •3•0•0•1•Updated May 19, 2025May 19, 2025

• bagel

  Public
  Brilliantly Advanced General Electronic-structure Library

  C++

  •

  GNU General Public License v3.0

  •44•0•0•0•Updated Mar 31, 2025Mar 31, 2025

• pydynpost

  Public
  Postprocessing tools for nonadiabatic molecular dynamics methods

  computational-chemistrypostprocessingnonadiabaticdynamics

  Python

  •

  MIT License

  •3•3•1•2•Updated Feb 15, 2024Feb 15, 2024

• optimwidths

  Public
  Tool for calculating the Gaussian width parameters of AIMS

  Fortran

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

• QUESTDB_website

  Public
  Web application to explore the QUEST database

  JavaScript

  •

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

  •4•0•0•0•Updated May 27, 2022May 27, 2022