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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

    Python

  4. A sample repository for the MolSSI Bootcamp

    Python

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

    Python

1,194 contributions in the last year

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December 2021

Opened 1 pull request in 1 repository
lf1-io/padl 1 open
1 contribution in private repositories Dec 6
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