Transition State Ensemble #680
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Please note that we have changed to the OPS license from LGPL (2.1 or later) to MIT. For any pull request to OPS that was started while the license was still LGPL, I need an explicit confirmation that you approve of the license change. Please add a comment with something like "The changes in this pull request are licensed under the MIT license." |
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This one flew under the radar for me, but found it as part of my "end-of-the-year-open-PR-check" xD The changes in this pull request are licensed under the MIT license. |
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Added transition state ensemble to OPS, including a example and tests
Developed as part of E-CAM ESDW in Traunkirchen in November 2016 and finished at the follow up workshop in Vienna on a sunny day in April 2017.
Link to the gitlab repository:
https://gitlab.e-cam2020.eu/Classical-MD_openpathsampling/TSE/tree/master