Changeset e43a6d for tests/integration/StructureOptimization

Timestamp:

Jul 20, 2017, 9:35:56 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults

Children:

60fb30

Parents:

c837db7

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:35:56)

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)