Timestamp:
Dec 21, 2025, 9:50:22 PM (8 days ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.1, stable
Children:
bc58f2
Parents:
44d5d9
git-author:
Frederik Heber <frederik.heber@…> (11/20/25 18:02:16)
git-committer:
Frederik Heber <frederik.heber@…> (12/21/25 21:50:22)
Message:

Adds AddSelectedAtomsAsFragmentAction.

  • this action allows calculating the energy of an entire molecule without relying on BOSSANOVA/fragmentation. This allows to compute small molecules which are not saturated other well-captured by the fragmentation scheme.
  • DOC: Adds entry in userguide.
  • TEST: Adds regresssion test case.
(No files)

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