Start renaming spgfit to Assyst

pyiron / pyiron_potentialfit

Fitting machine learning interatomic potentials with pyiron

http://potentials.rub.de

BSD 3-Clause "New" or "Revised" License

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Start renaming spgfit to Assyst #122

Closed pmrv closed 2 months ago

pmrv commented 2 months ago

This also adds a run functions that take a config from structures or calculations and run all the internal steps to completion, as well as a new job class for the structure generation part.

github-actions[bot] commented 2 months ago

:point_left: Launch a binder notebook on branch _pyiron/pyironpotentialfit/assyst

pmrv commented 2 months ago

Fixes #80