stfc / aiida-mlip

machine learning interatomic potentials aiida plugin
https://stfc.github.io/aiida-mlip/
BSD 3-Clause "New" or "Revised" License
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add fine tuning #128

Closed federicazanca closed 4 months ago

federicazanca commented 4 months ago

Closes #127 --fine_tune key added as an input for the train Calcjob The input validation checks that a model is given either in the config file or as an input. in the config file, it can be anything (a string referring to some model types like "small" or a path to a model file) If it is given as a ModelData input, it has to be a file. This is in general a main difference between janus and aiida-mlip that I don't know if we want to keep like this or change (the problem being that ModelData is built to be a file, so if we want it to also be a string, I can either completely modify it or just allow an additional input that is an alternative to the ModelData and it is just a string)