Increase precision of MD stats

stfc / janus-core

Tools for machine learnt interatomic potentials

https://stfc.github.io/janus-core/

BSD 3-Clause "New" or "Revised" License

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Increase precision of MD stats #211

Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 1 month ago

As discussed in #189, it would be useful to increase the precision of statistics recorded during MD, such as stress, which are currently mostly set to .3e.