Make Sets - Keep track of which points were selected

popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development

https://ichor.readthedocs.io/

MIT License

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Closed MattBurn closed 1 year ago

MattBurn commented 4 years ago

Create a file in the Data directory to keep track of which points from the data source went into which set (TS/SP/VS)

[ ] Implement file that keeps track of where points have come from and where they're going
[ ] Implement file reader for make sets which removes used points