#
# ChangeLog for tests/regression/Parser/Mpqc/post
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# Generated by Trac 1.4.4
# Mar 16, 2025, 10:51:49 PM

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. ...


Fri, 06 Jan 2012 14:02:08 GMT Frederik Heber <heber@…> [c0e28c]
	* src/Parser/FormatParser_common.cpp (modified)
	* src/Parser/FormatParser_common.hpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/PdbParser.hpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/TremoloParser.hpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Parser/Mpqc/post/doublewater.in (added)
	* tests/regression/Parser/Mpqc/pre/water.in (added)
	* tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (added)
	* tests/regression/Parser/Pcp/post/doubletest.conf (added)
	* tests/regression/Parser/Pcp/post/doublewater.conf (added)
	* tests/regression/Parser/Pcp/pre/water.conf (added)
	* tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (added)
	* tests/regression/Parser/Pdb/post/doublewater.pdb (added)
	* tests/regression/Parser/Pdb/pre/water.pdb (added)
	* tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (added)
	* tests/regression/Parser/Psi3/post/doublewater.psi (added)
	* tests/regression/Parser/Psi3/pre/water.psi (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (added)
	* tests/regression/Parser/Tremolo/post/doublewater.data (added)
	* tests/regression/Parser/Tremolo/pre/water.data (added)
	* tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (added)
	* tests/regression/Parser/Xyz/post/doublewater.xyz (added)
	* tests/regression/Parser/Xyz/pre/water.xyz (added)
	* tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (added)
	* tests/regression/Parser/testsuite-parser.at (modified)

	FIX: One could not load another pdb file due to local ids messing up. ...


Mon, 10 Oct 2011 16:58:17 GMT Frederik Heber <heber@…> [78d5b2]
	* src/Actions/MoleculeAction/LoadAction.cpp (modified)
	* src/Actions/MoleculeAction/LoadAction.def (modified)
	* tests/regression/Parser/Mpqc/post/empty.in (added)
	* tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified)
	* tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified)
	* tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified)
	* tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified)
	* tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified)
	* tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified)
	* tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified)
	* tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified)
	* tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified)

	Added Undo/Redo capability to LoadAction.

	- Added cloning of ...


Mon, 07 Feb 2011 10:45:43 GMT Frederik Heber <heber@…> [4cbca0]
	* src/Parser/MpqcParser.cpp (modified)
	* tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in (added)
	* tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in (added)
	* tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified)
	* tests/regression/Parser/Mpqc/post/testCLHF.in (added)
	* tests/regression/Parser/Mpqc/post/testCLKS.in (added)
	* tests/regression/Parser/Mpqc/post/testMBPT2.in (moved)
	* tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (added)
	* tests/regression/Parser/Mpqc/pre/testCLHF.in (added)
	* tests/regression/Parser/Mpqc/pre/testCLKS.in (added)
	* tests/regression/Parser/Mpqc/pre/testMBPT2.in (added)
	* tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (added)
	* tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified)

	Implemented full MpqcParser::load().

	- regression tests for four ...


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 10:15:38 GMT Frederik Heber <heber@…> [f2230e]
	* tests/regression/Makefile.am (modified)
	* tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (moved)
	* tests/regression/Parser/Mpqc/post/test.in (moved)
	* tests/regression/Parser/Mpqc/pre/test.in (added)
	* tests/regression/Parser/Mpqc/pre/test.xyz (moved)
	* tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (added)
	* tests/regression/Parser/Pcp/post/test.conf (moved)
	* tests/regression/Parser/Pcp/pre/test.conf (moved)
	* tests/regression/Parser/Pcp/testsuite-parser-pcp.at (added)
	* tests/regression/Parser/Pdb/post/test.pdb (moved)
	* tests/regression/Parser/Pdb/pre/test.pdb (moved)
	* tests/regression/Parser/Pdb/testsuite-parser-pdb.at (added)
	* tests/regression/Parser/Tremolo/post/argon.data (added)
	* tests/regression/Parser/Tremolo/post/test.data (added)
	* tests/regression/Parser/Tremolo/pre/argon.data (added)
	* tests/regression/Parser/Tremolo/pre/test.data (added)
	* tests/regression/Parser/Tremolo/pre/test.xyz (moved)
	* tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (added)
	* tests/regression/Parser/Xyz/post/test.xyz (added)
	* tests/regression/Parser/Xyz/pre/test.xyz (added)
	* tests/regression/Parser/Xyz/testsuite-parser-xyz.at (added)
	* tests/regression/Parser/testsuite-parser.at (added)
	* tests/regression/testsuite-simple_configuration.at (modified)
	* tests/regression/testsuite.at (modified)

	Changed regression testsuite structure of Parser.

	- specifics ...