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pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.thermoanalysis
Stand-alone thermochemistry in python for ORCA and Gaussian.sympleints
Molecular integrals over Gaussian basis functions using sympy.td
Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.ligparam
Simple GUI to facilitate ligand parametrization using OpenMMpywfo
Wavefunction overlaps between CI-functions in python.gencitations
Painless bibtex generator for ORCA logfiles.franckcondon
plotprofile
Quickly generate reaction path profiles.geompca
Simple PCA using a subset of internal coordinates.nddia
N/D diabatiziation of adiabatic potential energy curves.pysisyphus_paper_si
Supporting Information for the pysisyphus paperpysisyphus-addons
Compiled addons for pysisyphus.Love Open Source and this site? Check out how you can help us