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@ispg-group In sillico photochemistry group

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    7 repositories

    • PyNEAppLES

      Public
      Tools for performing electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM).
      Python
      •
      MIT License
      •3•0•0•0•Updated Feb 6, 2025Feb 6, 2025

    • harmonwig

      Public
      Harmonic Wigner sampling of molecules from ab initio QM calculations
      quantum-chemistry
      Python
      •
      MIT License
      •1•2•4•3•Updated Jan 6, 2025Jan 6, 2025

    • aiidalab-ispg

      Public
      ATMOSPEC: ab initio UV/vis spectroscopy for everyone
      Python
      •
      MIT License
      •4•6•48•7•Updated Nov 28, 2024Nov 28, 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
      •44•0•0•0•Updated Nov 22, 2023Nov 22, 2023