Changeset dce5a3 for tests/Python

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.

File:

• tests/Python/AllActions/options.dat (modified) (2 diffs)

tests/Python/AllActions/options.dat

@@ -1 +1 @@
 #key    value
 add_atom        "1"
+add_selected_atoms_as_fragment  "BondFragment"
 add_empty_boundary      "5,5,5"
 add_potential   "Morse"
@@ -118 +119 @@
 mirror_atoms    "1.,1.,1."
 molecule_by_id  "0"
+name    "test"
 near_field_cells        "3"
 nonconvex_envelope      "25"