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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 option config file #109

Closed federicazanca closed 6 months ago

federicazanca commented 7 months ago

Adding a config parameter to the calcjobs so that we can pass a config file and still save some important parameters for the provenance.

Mostly done already, but putting it out in an issue for clarity.