Changeset e43a6d 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:

60fb30

Parents:

c837db7

git-author:

Frederik Heber <frederik.heber@…> (07/13/17 12:12:06)

git-committer:

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

Message:

Added integration tests on Structure Optimization.

• we use the same systems as in MD case except for water-filled box which does not make sense as long as we do not use long-range forces.
• also we perturb the configurations randomly with a set seed and everything.

File:

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

tests/integration/testsuite-integration.at

@@ -23 +23 @@
 # check integration of molecular dynamics
 m4_include([MolecularDynamics/testsuite-integration-moleculardynamics.at])
+
+# check integration of structure optimization
+m4_include([StructureOptimization/testsuite-integration-structureoptimization.at])