CLF-Ultra geometry optimisation workchain#9
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…trajectory files produced during geometry optimisation
…tion used in optimisation_parameters
…sh wrapper script (instead of the chemsh.x binary)
…es into individual extXYZ files for each step in the path
…gle point calculation example
… janus mlip training input (still WIP)
…e optimisation CalcJob
…rgies from a given structure input
…ypes not all atoms
… path and resulting optimised structure
… file not a chemshell punch file
…ngin calculation inputs
…imisation steps qm inputs
…ed better in AiiDAlab UI
…isolated atom workchain
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Expands the existing geometry optimisation workchain with the optional ability to use the resulting optimisation path for fine-tuning of a MLIP model via the aiida-mlip plugin.