Changeset 82e5fb for tests/regression

Timestamp:

May 25, 2021, 11:04:50 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

91793c

Parents:

889067e

git-author:

Frederik Heber <frederik.heber@…> (05/25/21 21:55:59)

git-committer:

Frederik Heber <frederik.heber@…> (05/25/21 23:04:50)

Message:

Added option error-file to fit potential actions.

• DOCU: Added option to userguide.
• TESTS: Added option to FitCompoundPotential regression test.

File:

• tests/regression/Potential/FitCompoundPotential/testsuite-potential-fit-compound-potential.at (modified) (1 diff)

tests/regression/Potential/FitCompoundPotential/testsuite-potential-fit-compound-potential.at

@@ -35 +35 @@
         --parse-potentials ${abs_top_srcdir}/tests/regression/Potential/FitCompoundPotential/pre/water.potentials \
         --fit-compound-potential \
+                --error-file error.csv \
                 --fragment-charges 1 8 1 \
                 --take-best-of 3 \
         --save-potentials water.potentials], 0, [stdout], [ignore])
+# check that error file was written
+AT_CHECK([test -e error.csv], 0, [ignore], [ignore])
 # check that L_2 error
 AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 0.34) exit 1}'], 0, [ignore], [ignore])