Changeset 167523 for tests/integration/StructureOptimization

Timestamp:

Apr 4, 2018, 4:59:36 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, Candidate_v1.7.0, 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, stable

Children:

53a85a

Parents:

37fe17

git-author:

Frederik Heber <frederik.heber@…> (07/13/17 12:12:06)

git-committer:

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

Message:

Added integration tests on Structure Optimization.

• we use the same systems as in MD case except for water-filled box which does not make sense as long as we do not use long-range forces.
• also we perturb the configurations randomly with a set seed and everything.

Location:

tests/integration/StructureOptimization

Files:

• pre/ethane.pdb (added)
• pre/methane.pdb (added)
• pre/water.pdb (added)
• testsuite-integration-structureoptimization-ethane.at (added)
• testsuite-integration-structureoptimization-methane.at (added)
• testsuite-integration-structureoptimization-water.at (added)
• testsuite-integration-structureoptimization.at (added)