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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 98 35

2. thermoanalysis thermoanalysis Public

   Stand-alone thermochemistry in python for ORCA and Gaussian.

   Python 25 6

3. sympleints sympleints Public

   Molecular integrals over Gaussian basis functions using sympy.

   Python 12 1

4. ligparam ligparam Public

   Simple GUI to facilitate ligand parametrization using OpenMM

   Python 4