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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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unit for pressure set after filter set #209

Closed alinelena closed 1 month ago

alinelena commented 1 month ago

https://github.com/stfc/janus-core/blob/c1653dd600aa6ee988f1f779e2121a0d26ee4acd/janus_core/calculations/geom_opt.py#L107

this will result in pressure being set after the filter was initialised.