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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correct units for pressure, previously were not set for geometry opti… #210

Closed alinelena closed 1 month ago

alinelena commented 1 month ago

…misation, also update the test for geom opt, now checks only the final energy. fixes #209