popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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Add Warning For Recovery Errors and Scrubbing #26

Closed MattBurn closed 4 years ago

MattBurn commented 4 years ago

The user should know when recovery errors or integration errors occur and should be warned if these values are too high. The PoA for this issue is as follows:

Future work will involve acting on these warnings automatically if the user specifies that the models should be made without the high error points