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@MolSSI-Education
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  1. An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

    Python 55 42

  2. Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 102 24

  3. Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Python 68 42

  4. A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

    Python 55 28

  5. OpenMM is a toolkit for molecular simulation using high performance GPU code.

    C++ 418 225

  6. conda build recipes for the Omnia project

    Python 22 35

873 contributions in the last year

Aug Sep Oct Nov Dec Jan Feb Mar Apr May Jun Jul Aug Mon Wed Fri

Contribution activity

August 2019

Created a pull request in MolSSI/QCEngine that received 5 comments

Update changelog to test the Azure triggers

This is just a change log update, but it should trigger the Azure private CI builds. This is mainly me testing I have it all set up correctly now t…

+23 −0 5 comments

Created an issue in MolSSI/QCElemental that received 2 comments

Bootcamp: Changeset 9

diff --git a/qcelemental/models/common_models.py b/qcelemental/models/common_models.py index 58c3d5c..ebb23d6 100644 --- a/qcelemental/models/commo…

2 comments

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