Active Learning #593
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Active Learning #593
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…ed by Kyle Co-authored-by: Kyle Miller <[email protected]>
# Conflicts: # mala/common/parameters.py # mala/common/physical_data.py # mala/datahandling/data_handler.py # mala/datahandling/snapshot.py # mala/interfaces/ase_calculator.py
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Adds active learning to MALA. Implementation originally done by @kyledmiller. I used the diff between https://github.com/kyledmiller/kdm_mala and the last point of divergence in the main MALA repository to create this branch. This was necessary because in between both branches lots of the MALA code had been reformatted.
The regular functionality of MALA has not been altered by this PR.
TO-DOs to merge this PR: