Changeset e43a6d

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.

Location:

tests/integration

Files:

• Makefile.am (modified) (1 diff)
• StructureOptimization/pre/ethane.pdb (added)
• StructureOptimization/pre/methane.pdb (added)
• StructureOptimization/pre/water.pdb (added)
• StructureOptimization/testsuite-integration-structureoptimization-ethane.at (added)
• StructureOptimization/testsuite-integration-structureoptimization-methane.at (added)
• StructureOptimization/testsuite-integration-structureoptimization-water.at (added)
• StructureOptimization/testsuite-integration-structureoptimization.at (added)
• testsuite-integration.at (modified) (1 diff)

tests/integration/Makefile.am

@@ -19 +19 @@
         $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at \
         $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at \
-        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at
+        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at \
+        $(srcdir)/StructureOptimization/testsuite-integration-structureoptimization.at \
+        $(srcdir)/StructureOptimization/testsuite-integration-structureoptimization-water.at \
+        $(srcdir)/StructureOptimization/testsuite-integration-structureoptimization-methane.at \
+        $(srcdir)/StructureOptimization/testsuite-integration-structureoptimization-ethane.at
 endif
 

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])