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Add PotentialMetrics #103

Draft

pmrv wants to merge 2 commits into split from split_metrics

Collaborator

pmrv commented Jun 25, 2024

Calculates metrics for PotentialFit jobs (right now only for training data). Can be accessed as

job  =pr.create.job.Mlip(...)
...
job.run()
job.metrics.energy_rmse # -> float

github-actions bot commented Jun 25, 2024

👈 Launch a binder notebook on branch pyiron/pyiron_potentialfit/split_metrics

pmrv added the format_black label


          Add PotentialMetrics

8d84a53

pmrv force-pushed the split_metrics branch from 6fcb63d to 8d84a53 Compare

June 25, 2024 08:07

pmrv added enhancement format_black and removed format_black labels


          Format black

d708409

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enhancement format_black