Timestamp:
Oct 2, 2016, 2:03:57 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Fix_FitPotential_needs_atomicnumbers
Children:
be20db
Parents:
6ffdf2
Message:

FIX: TrainingData used charges instead of atomic numbers to recognize fragments.

  • this only works if we do not DoSampleValenceOnly. Otherwise charges are no longer directly associable with the atomic number of the nuclei.
  • Extractors::gatherAllSymmetricDistanceArguments now needs atomicnumbers instead of charges.
  • TESTFIX: needed to adapt ExtractorsUnitTest.
(No files)

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