Fix sequences of atoms - Githubissues

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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Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 1 month ago

Resolves #241

Handle errors within Python for Sequence[Atoms] structures and other invalid inputs for geom_opt, eos, phonons, and md.
- We can consider implementing these for sequences later
Handle reading trajectory structure files for geomopt, eos, phonons and md CLIs
- By default, use first structure
- Can overwrite with another integer-like value