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…/ml-peg into mandy_new_benchmark
ElliottKasoar
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Summary
Physicality test for total dipole distribution of water slabs, checks standard deviation and number of candidates for dielectric breakdown.
Linked issue
Resolves #348
Progress
I think I did everything, but please check! For actually running it, the MD calculation time can be adjusted based on how well sampled you want it; longer simulation times are required for a proper Gaussian-shaped histogram. Similarly, one could consider changing the bins to be even smaller.
Currently, no hover templates are set for the histograms.
Testing
Tested on one of my own water models and the small mace-mp0-a model. Calculations are quite expensive (>12 h for the mace-mp0 one).
New decorators/callbacks
Build a new decorator for histograms, oriented at the scatter plot one, included in this PR. Not sure all the callbacks work properly, but one can see the plots.