Add configuration of output file headers

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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Open ElliottKasoar opened 6 months ago

ElliottKasoar commented 6 months ago

As mentioned in #87, currently the headers for statistics and trajectory files are set for each MD driver.

Ideally the user would have more control over this, although exactly how is not yet clear.

alinelena commented 2 months ago

this will be a good thing to think about now... maybe in one of the friday meetings.