#
# ChangeLog for tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at
#
# Generated by Trac 1.4.4
# Mar 24, 2025, 7:43:04 PM

Fri, 11 Nov 2016 14:25:30 GMT Frederik Heber <heber@…> [2124aa]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified)
	* src/FunctionApproximation/unittests/ExtractorsUnitTest.hpp (modified)
	* src/FunctionApproximation/unittests/Makefile.am (modified)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	Extractors::reorderArgumentsByParticleTypes() rewritten to scan for ...


Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber <heber@…> [16c6f7]
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified)
	* tests/regression/Potential/FitPartialCharges/post/water.particles (modified)
	* tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (modified)
	* tests/regression/Potential/FitPartialCharges/pre/measurement_function.py (added)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)
	* tests/regression/Potential/FitPotential/pre/angle_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (deleted)
	* tests/regression/Potential/FitPotential/pre/improper_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/length_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/length_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/lj_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/measurement_function.py (added)
	* tests/regression/Potential/FitPotential/pre/torsion_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	TESTFIX: Recreated fragmentation results and homology containers for ...


Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber <heber@…> [6829d2]
	* src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified)
	* src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.hpp (modified)
	* src/Fragmentation/Summation/Converter/DataConverter.hpp (modified)
	* src/Fragmentation/Summation/SetValues/Fragment.cpp (modified)
	* src/Fragmentation/Summation/SetValues/Fragment.hpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	MPQCData additionally stores the atomic number per nuclei.

	- in ...


Tue, 09 Feb 2016 07:10:23 GMT Frederik Heber <heber@…> [b8f2ea]
	* src/FunctionApproximation/FunctionApproximation.cpp (modified)
	* src/FunctionApproximation/FunctionApproximation.hpp (modified)
	* src/Potentials/PotentialTrainer.cpp (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	FIX: PotentialTrainer did not use user-specified threshold so far.
 ...


Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber <heber@…> [55feff5]
	* src/Actions/CommandAction/HelpAction.def (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Options/Help/testsuite-options-help.at (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	Removed extra option actionname from HelpAction.

	- this shortens ...


Sun, 19 Oct 2014 17:08:51 GMT Frederik Heber <heber@…> [0ea063]
	* doc/userguide/userguide.xml (modified)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified)
	* src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified)
	* src/Actions/PotentialAction/FitPotentialAction.cpp (modified)
	* src/Actions/PotentialAction/FitPotentialAction.def (modified)
	* src/Actions/PotentialAction/SavePotentialsAction.cpp (added)
	* src/Actions/PotentialAction/SavePotentialsAction.def (added)
	* src/Actions/PotentialAction/SavePotentialsAction.hpp (added)
	* src/Potentials/PotentialTrainer.cpp (modified)
	* src/Potentials/PotentialTrainer.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	Extracted SavePotentialsAction.

	- PotentialTrainer::StorePotentials ...


Fri, 27 Jun 2014 11:45:13 GMT Frederik Heber <heber@…> [1dbbeb]
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	TESTFIX: reduced required threshold for fit-potential regression ...


Fri, 27 Jun 2014 11:43:27 GMT Frederik Heber <heber@…> [0932c2]
	* src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified)
	* src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.cpp (modified)
	* src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* src/Potentials/unittests/Makefile.am (modified)
	* src/RandomNumbers/RandomNumberEngine_Encapsulation.hpp (modified)
	* src/documentation/constructs/potentials.dox (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	FIX: RandomNumberEngine_Encapsulation::clone() did not set the seed ...


Mon, 12 Aug 2013 11:30:33 GMT Frederik Heber <heber@…> [f5724f]
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Actions/PotentialAction/FitParticleChargesAction.cpp (moved)
	* src/Actions/PotentialAction/FitParticleChargesAction.def (moved)
	* src/Actions/PotentialAction/FitParticleChargesAction.hpp (moved)
	* src/Actions/PotentialAction/FitPotentialAction.cpp (moved)
	* src/Actions/PotentialAction/FitPotentialAction.def (moved)
	* src/Actions/PotentialAction/FitPotentialAction.hpp (moved)
	* src/Actions/PotentialAction/ParseHomologiesAction.cpp (moved)
	* src/Actions/PotentialAction/ParseHomologiesAction.def (moved)
	* src/Actions/PotentialAction/ParseHomologiesAction.hpp (moved)
	* src/Actions/PotentialAction/SaveHomologiesAction.cpp (moved)
	* src/Actions/PotentialAction/SaveHomologiesAction.def (moved)
	* src/Actions/PotentialAction/SaveHomologiesAction.hpp (moved)
	* src/UIElements/CommandLineUI/CommandLineParser.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineParser.hpp (modified)
	* src/UIElements/Menu/MenuDescription.cpp (modified)
	* tests/regression/Fragmentation/testsuite-fragmentation.at (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Potential/FitParticleCharges/pre/homology_grid.dat (moved)
	* tests/regression/Potential/FitParticleCharges/pre/water.pdb (moved)
	* tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (moved)
	* tests/regression/Potential/FitPotential/pre/angle_homology.dat (moved)
	* tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (moved)
	* tests/regression/Potential/FitPotential/pre/improper_homology.dat (moved)
	* tests/regression/Potential/FitPotential/pre/length_homology.dat (moved)
	* tests/regression/Potential/FitPotential/pre/lj_homology.dat (moved)
	* tests/regression/Potential/FitPotential/pre/torsion_homology.dat (moved)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (moved)
	* tests/regression/Potential/testsuite-potential.at (added)
	* tests/regression/testsuite.at (modified)

	Moved all FragmentationActions related to potentials into own menu ...