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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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Update/make pressure units consistent #186

Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 2 months ago

Currently we mostly use bars, such as for NPT MD input and stats, and scalar_pressure for the geomopt CLI command.

However, GPa is probably preferable, and we should check we're consistent with how/when units correctly set.

For example, geometry optimization via Python does not set units for scalar_pressure, but perhaps we should, particularly as this may be a kwarg passed from other CLI options e.g. phonons.

ElliottKasoar commented 2 months ago

My concern with setting units for ASE kwargs is that we end up with a mix of unit conventions, since we're unlikely to explicitly convert every variable, and it's hard to inform users of specific things when it's a nested kwargs option.

I'm not sure if there's a nice solution?