cclib

There are 6 repositories under cclib topic.

  • patonlab/DBSTEP

    DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

    Language:Python553810

  • eljost/thermoanalysis

    Stand-alone thermochemistry in python for ORCA and Gaussian.

    Language:Python32395

  • cclib/cclib-data

    Computational chemistry logfiles used as regression tests by cclib

    Language:Roff910526

  • cclib/Cclib.jl

    Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

    Language:Julia94111

  • nitish6174/openchemvault

    Framework to build chemistry logfile data repository and access it through web

    Language:Python4486

  • ajcarney/ComputationalChemistryScripts

    Scripts for parsing and formatting output files from different computational chemistry packages

    Language:Python0100