Changeset 075357 for tests/Python/ForceAnnealing

Timestamp:

Apr 10, 2018, 6:43:12 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

e21d55

Parents:

41de6e

git-author:

Frederik Heber <frederik.heber@…> (06/21/17 16:07:08)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

TEST: Adding Python test on ForceAnnealing using an Ising model with and without bondgraph.

• We are not done yet with implementing optimization using the bond graph. The 2-body Ising test on using bond graph reveals that we have a problem when bonds need to shrink. In case of the test the updates from either side cancel each other and there is no progress. For the 5-body Ising test convergence is not monotone, probably also because of the need to proper deal with shrinking bonds.
• TESTS: As Python ForceAnnealing test use numpy to compute damping_factor we have added a check for numpy presence and skip tests otherwise.
• TESTFIX: Marked Python tests on ForceAnnealing using the bond graph as XFAIL because of this.

Location:

tests/Python/ForceAnnealing

Files:

• post/five_carbon_test_bondgraph.data (added)
• post/five_carbon_test_no-bondgraph.data (added)
• post/two_carbon_test_bondgraph.data (added)
• post/two_carbon_test_no-bondgraph.data (added)
• pre/ising_model_chain.py (added)
• testsuite-python-forceannealing-ising.at (added)