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  1. QCEngine Public

    Forked from MolSSI/QCEngine

    A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.

    Python 1

  2. Forked from MolSSI/QCEngineRecords

    A collection of input and output files for QCEngine parsers.

    Python 1

  3. Forked from leeping/geomeTRIC

    Geometry optimization code that includes the TRIC coordinate system


  4. A sample repository for the MolSSI Bootcamp


  5. Python scripts for generating Molpro input files to study the WCCR10 dataset and perform data analysis.


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December 2021

Opened 1 pull request in 1 repository
lf1-io/padl 1 open
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