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@ispg-group

In sillico photochemistry group

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  1. aiidalab-ispg Public

    ATMOSPEC: ab initio UV/vis spectroscopy for everyone

    Python 6 4

Repositories

Showing 7 of 7 repositories
  • harmonwig Public

    Harmonic Wigner sampling of molecules from ab initio QM calculations

    Python 2 MIT 1 4 1 Updated Mar 7, 2025
  • PyNEAppLES Public Forked from stepan-srsen/PyNEAppLES

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

    Python 0 MIT 3 0 0 Updated Feb 6, 2025
  • aiidalab-ispg Public

    ATMOSPEC: ab initio UV/vis spectroscopy for everyone

    Python 6 MIT 4 48 7 Updated Nov 28, 2024
  • aiidalab-ispg-docker-stack Public

    Dockerfile for ATMOSPEC AiidaLab app

    Shell 0 MIT 0 5 1 Updated Jul 1, 2024
  • pydynpost Public

    Postprocessing tools for nonadiabatic molecular dynamics methods

    Python 2 MIT 2 1 2 Updated Feb 15, 2024
  • optimwidths Public

    Tool for calculating the Gaussian width parameters of AIMS

    Fortran 1 1 0 0 Updated Dec 6, 2023
  • bagel Public Forked from qsimulate-open/bagel

    Brilliantly Advanced General Electronic-structure Library

    C++ 0 GPL-3.0 44 0 0 Updated Nov 22, 2023

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