Changeset d2be22 for tests/regression/Options/Session/pre/complextest.py

Timestamp:

Dec 19, 2025, 11:29:38 PM (6 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Children:

25aa214

Parents:

29ba9a

git-author:

Frederik Heber <frederik.heber@…> (11/16/25 11:12:52)

git-committer:

Frederik Heber <frederik.heber@…> (12/19/25 23:29:38)

Message:

Actions relying on BondGraph fail if not bond table is loaded.

• this is to ensure to not stumble over missing optimal bond lengths from the table, like with StretchBondAction.
• TESTFIX: All regression tests that use these actions need to load the bond-table now.

File:

• tests/regression/Options/Session/pre/complextest.py (modified) (1 diff)

tests/regression/Options/Session/pre/complextest.py

@@ -7 +7 @@
 pyMoleCuilder.AtomAdd("1", "1,1,1")
 pyMoleCuilder.SelectionAtomById("0 0")
+pyMoleCuilder.CommandBondLengthTable(bond_table="BONDTABLE")
 pyMoleCuilder.GraphSubgraphDissection()
 pyMoleCuilder.SelectionMoleculeOfAtom()