Changeset d2be22 for tests/regression/Options/Session/testsuite-options-load-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-load-session-python.at (modified) (3 diffs)

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

@@ -20 +20 @@
 AT_SETUP([Standard Options - load session])
 AT_KEYWORDS([options python load-session])
-AT_TESTED([python3 diff grep])
+AT_TESTED([python3 diff grep sed])
 AT_SKIP_IF([../../molecuilder --help load-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
 
@@ -38 +38 @@
 # check that session is stored and can be executed when correctly prefixed
 file=complextest.py
-AT_CHECK([../../molecuilder --load-session ${abs_top_srcdir}/tests/regression/Options/Session/pre/$file --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([sed -e "s#BONDTABLE#${abs_top_srcdir}/data/bondtables/bondtable.dat#" ${abs_top_srcdir}/tests/regression/Options/Session/pre/$file >${file/.py}2.py], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --load-session ${file/.py}2.py --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}3.py], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${file/.py}3.py], 0, [ignore], [ignore]) 
 AT_CHECK([../../runpython ./$file], 0, [ignore], [ignore])
 
@@ -50 +52 @@
 
 file=complexwait.py
-AT_CHECK([../../molecuilder --load-session ${abs_top_srcdir}/tests/regression/Options/Session/pre/$file], 0, [stdout], [ignore])
+AT_CHECK([sed -e "s#BONDTABLE#${abs_top_srcdir}/data/bondtables/bondtable.dat#" ${abs_top_srcdir}/tests/regression/Options/Session/pre/$file >$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --load-session $file], 0, [stdout], [ignore])
 # NOTE: The output from the python script itself may or may not appear. The embedding has weird
 # effects, especially with the additional thread for the ActionQueue. Loading a python