# # ChangeLog for tests/Python/ForceAnnealing # # Generated by Trac 1.4.4 # Apr 19, 2025, 6:51:37 AM Thu, 21 Jun 2018 08:31:25 GMT Frederik Heber [8d56a6] * doc/userguide/userguide.xml (modified) * src/Actions/Action.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/Action_impl_python.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp (modified) * src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtTimeLine.cpp (modified) * src/UIElements/Views/Qt4/QtTimeLine.hpp (modified) * tests/Python/AllActions/moltest.py (modified) * tests/Python/AllActions/moltest_check.py (modified) * tests/Python/AllActions/options.dat (modified) * tests/Python/AllActions/testsuite-python-allactions.at (modified) * tests/Python/AllActions/testsuite-python-options_dat.at (modified) * tests/Python/BoxMaker/testsuite-python-boxmaker.at (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data (modified) * tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (modified) * tests/integration/MolecularDynamics/post/ethane.ekin (modified) * tests/integration/MolecularDynamics/post/ethane_initial_steps.data (modified) * tests/integration/MolecularDynamics/post/methane.ekin (modified) * tests/integration/MolecularDynamics/post/methane_initial_steps.data (modified) * tests/integration/MolecularDynamics/post/water-system.ekin (modified) * tests/integration/MolecularDynamics/post/water-system_initial_steps.data (modified) * tests/integration/MolecularDynamics/post/water.ekin (modified) * tests/integration/MolecularDynamics/post/water_initial_steps.data (modified) * tests/regression/Domain/RepeatBox/post/ec.data (modified) * tests/regression/Filling/FillSurface/post/tensid-undo.data (modified) * tests/regression/Filling/FillSurface/post/tensid.data (modified) * tests/regression/Filling/RegularGrid/post/solved_single_sles.data (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data (modified) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Options/DryRun/post/session.py (modified) * tests/regression/Options/Session/post/complextest.py (modified) * tests/regression/Options/Session/post/test.py (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/output.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/undo.data (modified) * tests/regression/Parser/Tremolo/post/argon.data (modified) Merge branch 'TremoloParser_IncreasedPrecision' into Candidate_v1.6.1 ... Wed, 20 Jun 2018 08:21:49 GMT Frederik Heber [2ee2cc] * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-ethane.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-methane.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-water.at (modified) TESTS: Reactivated again all tests related to bond graph optimization. Wed, 20 Jun 2018 08:21:14 GMT Frederik Heber [bd19c1] * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) Capping BB update step at 0.2 and general BB stepwidth at maximum of ... Wed, 20 Jun 2018 08:20:42 GMT Frederik Heber [6a5921] * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-ethane.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-methane.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-water.at (modified) TESTS: Deactivated temporarily all tests related to bond graph ... Thu, 12 Apr 2018 10:03:28 GMT Frederik Heber [4fc0ea] * tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) * tests/integration/MolecularDynamics/post/ethane.ekin (modified) * tests/integration/MolecularDynamics/post/ethane_initial_steps.data (modified) * tests/integration/MolecularDynamics/post/methane.ekin (modified) * tests/integration/MolecularDynamics/post/methane_initial_steps.data (modified) * tests/integration/MolecularDynamics/post/water-system.ekin (modified) * tests/integration/MolecularDynamics/post/water-system_initial_steps.data (modified) * tests/integration/MolecularDynamics/post/water.ekin (modified) * tests/integration/MolecularDynamics/post/water_initial_steps.data (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at (modified) * tests/regression/Domain/RepeatBox/post/ec.data (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/FillSurface/post/tensid-undo.data (modified) * tests/regression/Filling/FillSurface/post/tensid.data (modified) * tests/regression/Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) * tests/regression/Filling/RegularGrid/post/solved_single_sles.data (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid.at (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/output.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/undo.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/post/argon.data (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) TESTFIX: Changes to various regression and Python tests because of ... Wed, 11 Apr 2018 06:30:51 GMT Frederik Heber [fba720] * src/Parser/TremoloParser.cpp (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid.at (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) Increased output precision in tremolo's data files to 10 digits. - ... Tue, 10 Apr 2018 06:43:31 GMT Frederik Heber [8450da] * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) ForceAnnealing functions now have better readable time step ... Tue, 10 Apr 2018 06:43:31 GMT Frederik Heber [90ece9] * tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) TESTFIX: Fixes to Python tests due to changed anneal() and modified ... Tue, 10 Apr 2018 06:43:31 GMT Frederik Heber [441d40] * tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) TESTFIX: bondgraph annealing is working better than expected. Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [038ccd] * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) * tests/regression/Molecules/ForceAnnealing/post/test.conf (modified) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) TESTFIX: Needed to change ForceAnnealing Python and regression test ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [be729b] * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) ForceAnnealing::anneal() now only once reduces deltat. - TESTFIX: ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [77d0cd] * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) ForceAnnealing now uses BondVectors to optimize the structure from ... Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber [075357] * tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (added) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (added) * tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data (added) * tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data (added) * tests/Python/ForceAnnealing/pre/ising_model_chain.py (added) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (added) * tests/Python/Makefile.am (modified) * tests/Python/numpy_check.py (added) * tests/Python/testsuite.at (modified) TEST: Adding Python test on ForceAnnealing using an Ising model with ...