Changeset 60fb30 for tests/integration/testsuite-integration.at

Timestamp:

Jul 20, 2017, 9:35:56 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults

Children:

c3703b

Parents:

e43a6d

git-author:

Frederik Heber <frederik.heber@…> (07/13/17 14:16:08)

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:35:56)

Message:

Added integration test on Potential Fitting for water.

• we fit harmonic_bond and harmonic_angle but the parameters aren't any good naturally. This mostly checks save-homologies and parse-homologies on the MD trajectories.

File:

• tests/integration/testsuite-integration.at (modified) (1 diff)

tests/integration/testsuite-integration.at

@@ -26 +26 @@
 # check integration of structure optimization
 m4_include([StructureOptimization/testsuite-integration-structureoptimization.at])
+
+# check integration of potential fitting
+m4_include([PotentialFitting/testsuite-integration-potentialfitting.at])