Rewrite CLI/Vasp configuration

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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Closed pmrv closed 2 months ago

pmrv commented 3 months ago

In anticipation of more options to do the VASP runs.

Also includes flags to add MAGMOM, see #80 (but not finished or tested yet) and more options to the CLI interfaces.

github-actions[bot] commented 3 months ago

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