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# ChangeLog for tests/Python/ForceAnnealing
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# Generated by Trac 1.6
# Jun 7, 2025, 11:26:08 AM

Thu, 12 Apr 2018 10:03:28 GMT Frederik Heber <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 <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 <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 <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 <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 <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 <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 <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 <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 ...