#
# ChangeLog for tests/regression/Atoms/Add/post
#
# Generated by Trac 1.4.4
# Mar 22, 2025, 6:41:03 AM

Sun, 31 Jan 2016 12:47:12 GMT Frederik Heber <heber@…> [d26fb7]
	* src/Actions/AtomAction/SaturateAction.cpp (modified)
	* src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified)
	* src/Element/element.cpp (modified)
	* src/Element/elements_db.cpp (modified)
	* src/Element/unittests/ElementUnitTest.cpp (modified)
	* src/Fragmentation/Exporters/SaturatedBond.cpp (modified)
	* src/Parameters/Specifics/Value_element.cpp (modified)
	* src/Parameters/Specifics/Value_elements.cpp (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineParser.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified)
	* tests/regression/Atoms/Add/post/test.in (modified)
	* tests/regression/Atoms/Remove/post/test.in (modified)
	* tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified)
	* tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified)
	* tests/regression/Parser/Mpqc/post/doublewater.in (modified)
	* tests/regression/Parser/Mpqc/post/empty.in (modified)
	* tests/regression/Parser/Mpqc/post/test.in (modified)
	* tests/regression/Parser/Mpqc/post/testCLHF.in (modified)
	* tests/regression/Parser/Mpqc/post/testCLKS.in (modified)
	* tests/regression/Parser/Mpqc/post/testMBPT2.in (modified)
	* tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLKS.in (modified)
	* tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified)
	* tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified)
	* tests/regression/Parser/Mpqc/pre/water.in (modified)
	* tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified)
	* tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified)

	Merge branch 'Better_HBondDistances' into Candidate_v1.5.1


Mon, 12 Oct 2015 18:08:52 GMT Frederik Heber <heber@…> [ceaab1]
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.def (modified)
	* src/Atom/atom.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* tests/regression/Atoms/Add/post/test.pdb (modified)

	AddAtom now adds a molecule (atom always associated with a molecule). ...


Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber <heber@…> [e3c4c5]
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (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/doublewater.in (modified)
	* tests/regression/Parser/Mpqc/post/empty.in (modified)
	* tests/regression/Parser/Mpqc/post/test.in (modified)
	* tests/regression/Parser/Mpqc/post/testCLHF.in (modified)
	* tests/regression/Parser/Mpqc/post/testCLKS.in (modified)
	* tests/regression/Parser/Mpqc/post/testMBPT2.in (modified)
	* tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified)
	* tests/regression/Parser/Mpqc/pre/testCLKS.in (modified)
	* tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified)
	* tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified)
	* tests/regression/Parser/Mpqc/pre/water.in (modified)
	* tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified)
	* tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified)

	MpqcParser additionally allows to save optimization jobs.

	- this is ...


Tue, 09 Jul 2013 06:21:28 GMT Frederik Heber <heber@…> [f73351]
	* src/Thermostats/Berendsen.cpp (modified)
	* src/Thermostats/ThermoStatContainer.cpp (modified)
	* src/Thermostats/Woodcock.cpp (modified)
	* tests/regression/Atoms/Add/post/empty.conf (modified)
	* tests/regression/Domain/ChangeBox/post/test-undo.conf (modified)
	* tests/regression/Domain/ChangeBox/post/test.conf (modified)

	FIX: Some Thermostats would cause NaN on zero temperature.

	- ...


Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber <heber@…> [e9dc19]
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* tests/regression/Atoms/Add/post/test.in (modified)
	* tests/regression/Parser/Mpqc/post/doublewater.in (modified)
	* tests/regression/Parser/Mpqc/post/test.in (modified)

	FIX: MpqcParser now does not center the written set of atoms anymore. ...


Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber <heber@…> [e6e4a0]
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* tests/regression/Atoms/Add/post/test.data (modified)
	* tests/regression/Parser/Tremolo-Potentials/post/test.data (modified)
	* tests/regression/Parser/Tremolo/post/test.data (modified)
	* tests/regression/Parser/Tremolo/pre/test.data (modified)

	FIX: TremoloParser did not treat key F properly in saveLine() and ...


Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber <heber@…> [305e7e]
	* src/Parser/TremoloAtomInfoContainer.cpp (modified)
	* src/Parser/TremoloAtomInfoContainer.hpp (modified)
	* src/Parser/TremoloKey.hpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/TremoloParser.hpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* tests/regression/Atoms/Add/post/test.data (modified)
	* tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (modified)
	* tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (modified)
	* tests/regression/Filling/FillVoidWithMolecule/pre/water.data (modified)
	* tests/regression/Molecules/Copy/post/tensid.data (modified)
	* tests/regression/Molecules/Copy/pre/tensid.data (modified)
	* tests/regression/Parser/Tremolo-Potentials/post/argon.data (modified)
	* tests/regression/Parser/Tremolo-Potentials/post/test.data (modified)
	* tests/regression/Parser/Tremolo-Potentials/pre/argon.data (modified)
	* tests/regression/Parser/Tremolo/post/argon.data (modified)
	* tests/regression/Parser/Tremolo/post/test.data (modified)
	* tests/regression/Parser/Tremolo/pre/argon.data (modified)
	* tests/regression/Parser/Tremolo/pre/test.data (modified)

	FIX: Type is actually spelled type with TREMOLO.

	- corrected in ...


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 10:27:18 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 10:25:38 GMT Frederik Heber <heber@…> [d445e4]
	* tests/regression/Atoms/Add/post/empty.conf (moved)
	* tests/regression/Atoms/Add/post/test.conf (moved)
	* tests/regression/Atoms/Add/post/test.data (added)
	* tests/regression/Atoms/Add/post/test.in (moved)
	* tests/regression/Atoms/Add/post/test.pdb (added)
	* tests/regression/Atoms/Add/post/test.xyz (moved)
	* tests/regression/Atoms/Add/testsuite-atoms-add.at (added)
	* tests/regression/Atoms/ChangeElement/post/test.xyz (moved)
	* tests/regression/Atoms/ChangeElement/pre/test.xyz (moved)
	* tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (added)
	* tests/regression/Atoms/Remove/post/test.conf (moved)
	* tests/regression/Atoms/Remove/post/test.in (moved)
	* tests/regression/Atoms/Remove/post/test.xyz (moved)
	* tests/regression/Atoms/Remove/pre/test.conf (moved)
	* tests/regression/Atoms/Remove/testsuite-atoms-remove.at (added)
	* tests/regression/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted (moved)
	* tests/regression/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted (moved)
	* tests/regression/Atoms/RemoveInsideCuboid/post/test.xyz-sorted (moved)
	* tests/regression/Atoms/RemoveInsideCuboid/pre/test.xyz (moved)
	* tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (added)
	* tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted (moved)
	* tests/regression/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted (moved)
	* tests/regression/Atoms/RemoveInsideSphere/post/test.xyz-sorted (added)
	* tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz (added)
	* tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (added)
	* tests/regression/Atoms/Translation/post/test-shifted.xyz (moved)
	* tests/regression/Atoms/Translation/post/test.xyz (moved)
	* tests/regression/Atoms/Translation/pre/test.xyz (moved)
	* tests/regression/Atoms/Translation/testsuite-atoms-translation.at (added)
	* tests/regression/Atoms/testsuite-atoms.at (added)
	* tests/regression/Makefile.am (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)
	* tests/regression/testsuite.at (modified)

	Changed regression testsuite structure of Atoms.

	- All atom-related ...