Changeset 3bd4a66

Timestamp:

Jul 17, 2017, 12:28:51 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults

Children:

b93bc5

Parents:

bf87c2

git-author:

Frederik Heber <frederik.heber@…> (07/06/17 22:23:34)

git-committer:

Frederik Heber <frederik.heber@…> (07/17/17 12:28:51)

Message:

Added integration test molecular dynamics of a water molecule.

• we test for forces (actually full state) in first two steps and the overall temperature profile.

Location:

tests/integration

Files:

• Makefile.am (modified) (1 diff)
• MolecularDynamics/post/water.ekin (added)
• MolecularDynamics/post/water_initial_steps.data (added)
• MolecularDynamics/pre/water.pdb (added)
• MolecularDynamics/testsuite-integration-moleculardynamics-water.at (added)
• MolecularDynamics/testsuite-integration-moleculardynamics.at (added)
• testsuite-integration.at (modified) (1 diff)

tests/integration/Makefile.am

@@ -14 +14 @@
         $(srcdir)/FragmentJobs/testsuite-integration-fragmentjobs.at \
         $(srcdir)/FragmentJobs/testsuite-integration-fragmentjobs-mpqc-jobs.at \
-        $(srcdir)/FragmentJobs/testsuite-integration-fragmentjobs-vmg-jobs.at
+        $(srcdir)/FragmentJobs/testsuite-integration-fragmentjobs-vmg-jobs.at \
+        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics.at \
+        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-water.at
 endif
 

tests/integration/testsuite-integration.at

@@ -20 +20 @@
 # check integration of fragment jobs energy calculation
 m4_include([FragmentJobs/testsuite-integration-fragmentjobs.at])
+
+# check integration of molecular dynamics
+m4_include([MolecularDynamics/testsuite-integration-moleculardynamics.at])