Changeset 37fe17

Timestamp:

Apr 4, 2018, 4:59:24 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

167523

Parents:

7e4d0a6

git-author:

Frederik Heber <frederik.heber@…> (07/12/17 21:01:31)

git-committer:

Frederik Heber <frederik.heber@…> (04/04/18 16:59:24)

Message:

TESTS: Added MD tests on methane, ethane, and water-filled system.

Files:

• data/molecules/methane.pdb (added)
• tests/integration/Makefile.am (modified) (1 diff)
• tests/integration/MolecularDynamics/post/ethane.ekin (added)
• tests/integration/MolecularDynamics/post/ethane_initial_steps.data (added)
• tests/integration/MolecularDynamics/post/methane.ekin (added)
• tests/integration/MolecularDynamics/post/methane_initial_steps.data (added)
• tests/integration/MolecularDynamics/post/water-system.ekin (added)
• tests/integration/MolecularDynamics/post/water-system_initial_steps.data (added)
• tests/integration/MolecularDynamics/pre/ethane.pdb (added)
• tests/integration/MolecularDynamics/pre/methane.pdb (added)
• tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at (added)
• tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at (added)
• tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at (added)
• tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at (modified) (1 diff)
• tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics.at (modified) (1 diff)

tests/integration/Makefile.am

@@ -16 +16 @@
         $(srcdir)/FragmentJobs/testsuite-integration-fragmentjobs-vmg-jobs.at \
         $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics.at \
-        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-water.at
+        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-water.at \
+        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at \
+        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at \
+        $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at
 endif
 

tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at

@@ -19 +19 @@
 
 # perform test with PoolWorkers using molecuilder_poolworker
-AT_SETUP([Integration - molecular dynamics of water])
-AT_KEYWORDS([molecular dynamics water])
+AT_SETUP([Molecular Dynamics - water])
+AT_KEYWORDS([molecular-dynamics water])
 
 # check that ports are unique over all tests such that they may run in parallel
-WORKERPORT=12110
-CONTROLLERPORT=12111
-WORKERLISTENPORT=12112
+WORKERPORT=12130
+CONTROLLERPORT=12131
+WORKERLISTENPORT=12132
 
 # start service in background

tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics.at

@@ -21 +21 @@
 m4_include([MolecularDynamics/testsuite-integration-moleculardynamics-water.at])
 
+# testing molecular dynamics simulation of methane
+m4_include([MolecularDynamics/testsuite-integration-moleculardynamics-methane.at])
+
+# testing molecular dynamics simulation of ethane
+m4_include([MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at])
+
+# testing molecular dynamics simulation of water system
+m4_include([MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at])
+