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@ispg-group In sillico photochemistry group

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    8 repositories

    • harmonwig

      Public
      Harmonic Wigner sampling of molecules from ab initio QM calculations
      quantum-chemistry
      Python
      •
      MIT License
      •1•3•5•2•Updated Jul 7, 2025Jul 7, 2025

    • aiidalab-ispg

      Public
      ATMOSPEC: ab initio UV/vis spectroscopy for everyone
      Python
      •
      MIT License
      •4•6•51•7•Updated Jun 18, 2025Jun 18, 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

    • 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

    • 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