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Popular repositories

  1. 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

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  4. A sample repository for the MolSSI Bootcamp

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

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192 contributions in the last year

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Contribution activity

August 2019

sjrl has no activity yet for this period.

July 2019

Created a pull request in MolSSI/QCEngine that received 8 comments

Molpro update

The MolproHarness has been updated to handle DFT and CCSD(T) energies and gradients. The output parser went through a large change to accommodate r…

+133 −88 8 comments

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