Changeset d2be22 for tests/regression/Options/Session/testsuite-options-store-session-python.at

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/testsuite-options-store-session-python.at (modified) (1 diff)

tests/regression/Options/Session/testsuite-options-store-session-python.at

@@ -38 +38 @@
 # check that session is stored and can be executed when correctly prefixed
 file=complextest.py
-AT_CHECK([../../molecuilder --verbose 2 --set-output "mpqc" "tremolo" --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "p=1;" --change-box "20,0,20,0,0,20" --add-atom 1 --domain-position "1,1,1" --select-atom-by-id 0 0 -I --select-atoms-molecules --fill-regular-grid --DoRotate 0 --mesh-offset ".5,.5,.5" --mesh-size 3 3 3 --version --store-session $file --session-type "python"], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/Session/post/$file], 0, [ignore], [ignore]) 
+AT_CHECK([../../molecuilder --verbose 2 --set-output "mpqc" "tremolo" --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "p=1;" --change-box "20,0,20,0,0,20" --add-atom 1 --domain-position "1,1,1" --select-atom-by-id 0 0 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --subgraph-dissection --select-atoms-molecules --fill-regular-grid --DoRotate 0 --mesh-offset ".5,.5,.5" --mesh-size 3 3 3 --version --store-session $file --session-type "python"], 0, [ignore], [ignore])
+AT_CHECK([sed -e "s#BONDTABLE#${abs_top_srcdir}/data/bondtables/bondtable.dat#" ${abs_top_srcdir}/tests/regression/Options/Session/post/$file >${file/.py}2.py], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${file/.py}2.py], 0, [ignore], [ignore]) 
 AT_CHECK([../../runpython ./$file], 0, [ignore], [ignore])