Changeset 0aae02 for tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at

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:

7e4d0a6

Parents:

f4b6bc9

git-author:

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

git-committer:

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

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.

File:

• tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at (added)