Changeset c837db7 for tests/integration/MolecularDynamics

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:

bc4be2, e43a6d

Parents:

b93bc5

git-author:

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

git-committer:

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

Message:

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

Location:

tests/integration/MolecularDynamics

Files:

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

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])
+