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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Structure name not passed to optimizer via phonons #187

Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 2 months ago

If you set write_results=True for minimize_kwargs, e.g. for phonons calculations, the optimized structure output file will not be named consistently with other files.

Currently struct_name isn't an option at all for optimize, and the default is derived from the chemical formula, so this may also benefit from being updated to become consistent with other functions, and set accordingly (by default).