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46 followers · 4 following
  • Ernst-Abbe-Hochschule Jena
  • Jena, Germany

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Achievement: YOLOAchievement: StarstruckAchievement: Arctic Code Vault ContributorAchievement: Pull Sharkx2

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  1. pysisyphus pysisyphus Public

    Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

    Python 116 44

  2. thermoanalysis thermoanalysis Public

    Stand-alone thermochemistry in python for ORCA and Gaussian.

    Python 32 5

  3. sympleints sympleints Public

    Molecular integrals over Gaussian basis functions using sympy.

    Python 15 1

  4. pysisyphus-addons pysisyphus-addons Public

    Compiled addons for pysisyphus.

    Fortran 2 1

  5. ligparam ligparam Public

    Simple GUI to facilitate ligand parametrization using OpenMM

    Python 4

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