Changeset 53a85a

Timestamp:

Apr 4, 2018, 4:59:36 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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:

9b32071

Parents:

167523

git-author:

Frederik Heber <frederik.heber@…> (07/13/17 14:16:08)

git-committer:

Frederik Heber <frederik.heber@…> (04/04/18 16:59:36)

Message:

Added integration test on Potential Fitting for water.

• we fit harmonic_bond and harmonic_angle but the parameters aren't any good naturally. This mostly checks save-homologies and parse-homologies on the MD trajectories.

Location:

tests/integration

Files:

• Makefile.am (modified) (1 diff)
• PotentialFitting/pre/water.pdb (added)
• PotentialFitting/testsuite-integration-potentialfitting-water.at (added)
• PotentialFitting/testsuite-integration-potentialfitting.at (added)
• testsuite-integration.at (modified) (1 diff)

tests/integration/Makefile.am

@@ -20 +20 @@
         $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at \
         $(srcdir)/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at \
+        $(srcdir)/PotentialFitting/testsuite-integration-potentialfitting.at \
+        $(srcdir)/PotentialFitting/testsuite-integration-potentialfitting-water.at \
         $(srcdir)/StructureOptimization/testsuite-integration-structureoptimization.at \
         $(srcdir)/StructureOptimization/testsuite-integration-structureoptimization-water.at \

tests/integration/testsuite-integration.at

@@ -26 +26 @@
 # check integration of structure optimization
 m4_include([StructureOptimization/testsuite-integration-structureoptimization.at])
+
+# check integration of potential fitting
+m4_include([PotentialFitting/testsuite-integration-potentialfitting.at])