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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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Refactor MD? #124

Open ElliottKasoar opened 4 months ago

ElliottKasoar commented 4 months ago

Wondering whether a base MolecularDynamics object should have a start/end temp, given NVE. Not sure what might be better though.

_Originally posted by @oerc0122 in https://github.com/stfc/janus-core/pull/116#discussion_r1574839775_

ElliottKasoar commented 4 months ago

More generally, from the same PR:

I think at some point this module may need to be refactored, so we may revisit some of the interactions e.g. between NPT and NVT_NH, but I think for now this looks good, and particularly having (mostly) settled on the file naming convention we want is perhaps the most important thing.

ElliottKasoar commented 1 month ago

See also comments in #216 for potential ways to tidy up stats e.g. here and here.