#
# ChangeLog for src/Parser/unittests/ParserMpqcUnitTest.cpp
#
# Generated by Trac 1.6
# Aug 5, 2025, 8:28:30 PM

Thu, 20 Oct 2011 22:42:16 GMT Frederik Heber <heber@…> [360c8b]
	* configure.ac (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LoadAction.cpp (modified)
	* src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified)
	* src/Actions/ParserAction/SetMpqcParametersAction.cpp (modified)
	* src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified)
	* src/Parser/FormatParser.hpp (modified)
	* src/Parser/FormatParserInterface.hpp (added)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/Parser/FormatParserTrait.hpp (added)
	* src/Parser/FormatParserTrait_specializations_header.hpp (added)
	* src/Parser/FormatParser_Parameters.cpp (added)
	* src/Parser/FormatParser_Parameters.hpp (modified)
	* src/Parser/FormatParser_common.cpp (moved)
	* src/Parser/FormatParser_common.hpp (added)
	* src/Parser/FormatParser_specializations_header.hpp (added)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/Parameters/ContinuousParameter.hpp (added)
	* src/Parser/Parameters/ContinuousParameter_impl.hpp (added)
	* src/Parser/Parameters/ContinuousValue.hpp (added)
	* src/Parser/Parameters/ContinuousValue_impl.hpp (added)
	* src/Parser/Parameters/DiscreteParameter.hpp (added)
	* src/Parser/Parameters/DiscreteParameter_impl.hpp (added)
	* src/Parser/Parameters/DiscreteValue.hpp (added)
	* src/Parser/Parameters/DiscreteValue_impl.hpp (added)
	* src/Parser/Parameters/Parameter.hpp (added)
	* src/Parser/Parameters/ParameterStorage.cpp (added)
	* src/Parser/Parameters/ParameterStorage.hpp (added)
	* src/Parser/Parameters/StringParameter.cpp (added)
	* src/Parser/Parameters/StringParameter.hpp (added)
	* src/Parser/Parameters/ValueInterface.hpp (added)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/Makefile.am (added)
	* src/Parser/Parameters/unittests/ParameterStorageUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ParameterStorageUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/StringParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/StringParameterUnitTest.hpp (added)
	* src/Parser/ParserTypes.cpp (added)
	* src/Parser/ParserTypes.def (added)
	* src/Parser/ParserTypes.hpp (added)
	* src/Parser/ParserTypes.undef (added)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Parser/PdbAtomInfoContainer.hpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/PdbParser.hpp (modified)
	* src/Parser/Psi3Parser.cpp (added)
	* src/Parser/Psi3Parser.hpp (added)
	* src/Parser/Psi3Parser_Parameters.cpp (added)
	* src/Parser/Psi3Parser_Parameters.hpp (added)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/TremoloParser.hpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/XyzParser.hpp (modified)
	* src/Parser/unittests/Makefile.am (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (added)
	* src/Parser/unittests/ParserPsi3UnitTest.hpp (added)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.hpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.hpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/BoxUnitTest.cpp (modified)
	* src/unittests/FormulaUnitTest.cpp (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Parser/Psi3/post/empty.psi (added)
	* tests/regression/Parser/Psi3/post/test.psi (added)
	* tests/regression/Parser/Psi3/pre/empty.psi (added)
	* tests/regression/Parser/Psi3/pre/test.xyz (added)
	* tests/regression/Parser/Psi3/pre/testrhf.psi (added)
	* tests/regression/Parser/Psi3/pre/testrohf.psi (added)
	* tests/regression/Parser/Psi3/pre/testtwocon.psi (added)
	* tests/regression/Parser/Psi3/pre/testuhf.psi (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (added)
	* tests/regression/Parser/testsuite-parser.at (modified)

	Merge branch 'Adding_Psi3Parser' into stable

	Conflicts:
	        ...


Tue, 18 Oct 2011 08:22:49 GMT Frederik Heber <heber@…> [120a86]
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)

	TESTFIX: Added check whether streams are empty to ...


Mon, 17 Oct 2011 16:56:36 GMT Frederik Heber <heber@…> [ee50c1]
	* src/Parser/FormatParser_Parameters.cpp (added)
	* src/Parser/FormatParser_Parameters.hpp (modified)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)

	Complete rewrite of MpqcParser_Parameters to incorporate new ...


Mon, 17 Oct 2011 16:18:54 GMT Frederik Heber <heber@…> [3bdb6d]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/CommandAction/ElementDbAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified)
	* src/Actions/ValueStorage.cpp (modified)
	* src/Analysis/analysis_bonds.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/unittests/AnalysisBondsUnitTest.cpp (modified)
	* src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/Analysis/unittests/CountBondsUnitTest.cpp (modified)
	* src/AtomicInfo.cpp (modified)
	* src/Bond/bond.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Dynamics/MinimiseConstrainedPotential.cpp (modified)
	* src/Element/Hbondangle.db (moved)
	* src/Element/Hbonddistance.db (moved)
	* src/Element/Makefile.am (added)
	* src/Element/element.cpp (moved)
	* src/Element/element.hpp (moved)
	* src/Element/elements.db (moved)
	* src/Element/elements_db.cpp (moved)
	* src/Element/elements_db.hpp (moved)
	* src/Element/orbitals.db (moved)
	* src/Element/periodentafel.cpp (moved)
	* src/Element/periodentafel.hpp (moved)
	* src/Element/valence.db (moved)
	* src/Formula.cpp (modified)
	* src/Fragmentation/analyzer.cpp (modified)
	* src/Fragmentation/joiner.cpp (modified)
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BondGraph.hpp (modified)
	* src/Graph/CyclicStructureAnalysis.cpp (modified)
	* src/Graph/unittests/BondGraphUnitTest.cpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Tesselation/boundary.cpp (modified)
	* src/Thermostats/Berendsen.cpp (modified)
	* src/Thermostats/GaussianThermostat.cpp (modified)
	* src/Thermostats/Langevin.cpp (modified)
	* src/Thermostats/NoseHoover.cpp (modified)
	* src/Thermostats/Woodcock.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified)
	* src/UIElements/Makefile.am (modified)
	* src/UIElements/Qt4/Pipe/ElementQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Query/ElementQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified)
	* src/UIElements/TextUI/Query/ElementTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/ElementsTextQuery.cpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified)
	* src/World.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/builder_init.cpp (modified)
	* src/config.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/ElementUnitTest.cpp (modified)
	* src/unittests/LinkedCellUnitTest.cpp (modified)
	* src/unittests/ListOfBondsUnitTest.cpp (modified)
	* src/unittests/Makefile.am (modified)
	* src/unittests/PeriodentafelUnitTest.cpp (modified)

	Moved all stuff related to elements into own subfolder and has its ...


Mon, 17 Oct 2011 14:31:00 GMT Frederik Heber <heber@…> [3308b6]
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/unittests/BoxUnitTest.cpp (modified)
	* src/unittests/FormulaUnitTest.cpp (modified)

	FIX: 3 out of 4 unit tests have not been told to throw ...


Fri, 14 Oct 2011 15:15:30 GMT Frederik Heber <heber@…> [765f16]
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LoadAction.cpp (modified)
	* src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified)
	* src/Actions/ParserAction/SetMpqcParametersAction.cpp (modified)
	* src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified)
	* src/Parser/FormatParser.hpp (modified)
	* src/Parser/FormatParserInterface.hpp (added)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/Parser/FormatParserTrait.hpp (added)
	* src/Parser/FormatParserTrait_specializations_header.hpp (added)
	* src/Parser/FormatParser_common.cpp (moved)
	* src/Parser/FormatParser_common.hpp (added)
	* src/Parser/FormatParser_specializations_header.hpp (added)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/ParserTypes.cpp (added)
	* src/Parser/ParserTypes.def (added)
	* src/Parser/ParserTypes.hpp (modified)
	* src/Parser/ParserTypes.undef (added)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Parser/PdbAtomInfoContainer.hpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/PdbParser.hpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/TremoloParser.hpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/XyzParser.hpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.hpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.hpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.hpp (modified)
	* src/moleculelist.cpp (modified)

	Huge Refactoring of FormatParserStorage and all FormatParser's.
 ...


Mon, 10 Oct 2011 14:27:06 GMT Frederik Heber <heber@…> [c1db05]
	* src/Parser/FormatParser.cpp (modified)
	* src/Parser/FormatParser.hpp (modified)
	* src/Parser/FormatParser_Parameters.hpp (added)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)

	Abstracted FormatParser_Parameters and made it "Clone"able.

	- this ...


Thu, 10 Feb 2011 18:58:48 GMT Frederik Heber <heber@…> [311da7b]
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)

	FIX: Changed MpqcParser.

	- some ASSERTs were missing and showed up ...


Mon, 07 Feb 2011 10:43:41 GMT Frederik Heber <heber@…> [44fce5]
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/MpqcParser_Parameters_initBasis.cpp (added)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)

	Extended MpqcParser_Parameters, can set and get all values.

	- new ...


Mon, 07 Feb 2011 10:43:35 GMT Frederik Heber <heber@…> [61d69a4]
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (added)
	* src/Parser/MpqcParser_Parameters.hpp (added)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)
	* tests/regression/Atoms/Add/post/test.in (modified)
	* tests/regression/Atoms/Remove/post/test.in (modified)
	* tests/regression/Parser/Mpqc/post/test.in (modified)

	Added MpqcParser_Parameter class to MpqcParser.

	- contains all ...


Mon, 07 Feb 2011 10:27:23 GMT Frederik Heber <heber@…> [aa8ef2]
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)

	Implemented MpqcParser::load().

	- extended ParserMpqcUnitTest to ...


Mon, 07 Feb 2011 10:27:23 GMT Frederik Heber <heber@…> [f31edc]
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)

	Extended MpqcParser to write config files for all possible theory ...


Mon, 07 Feb 2011 10:27:18 GMT Frederik Heber <heber@…> [bb74ba]
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* tests/regression/Atoms/Add/post/test.in (modified)
	* tests/regression/Atoms/Remove/post/test.in (modified)
	* tests/regression/Parser/Mpqc/post/test.in (modified)
	* tests/regression/Parser/Mpqc/pre/test.in (modified)

	MpqcParser now writes correct MP2 configuration.

	- while the ...


Mon, 07 Feb 2011 10:25:52 GMT Frederik Heber <heber@…> [9e4fd1]
	* src/Parser/unittests/Makefile.am (modified)
	* src/Parser/unittests/ParserCommonUnitTest.hpp (deleted)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (added)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (added)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (moved)
	* src/Parser/unittests/ParserPcpUnitTest.hpp (added)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (added)
	* src/Parser/unittests/ParserPdbUnitTest.hpp (added)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (added)
	* src/Parser/unittests/ParserXyzUnitTest.hpp (added)
	* src/unittests/Makefile.am (modified)

	Split up ParserCommonUnitTest into a UnitTest for each Parser.