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Sh/elementwise statistics

Open stefaanhessmann opened this issue 1 year ago • 1 comments

Draft for elementwise biases / atomref estimation.

Will test it, once the cluster is up again

stefaanhessmann avatar Aug 16 '24 12:08 stefaanhessmann

  • Added: estimation of atomref values (as elementwise biases) for datasets where they are not contained

  • Fixes: Bug in working with atomrefs for intensive properties

stefaanhessmann avatar Aug 28 '24 14:08 stefaanhessmann