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# ChangeLog for tests/Calculations
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# Generated by Trac 1.4.4
# Dec 28, 2024, 11:14:30 AM

Tue, 10 Feb 2015 14:09:39 GMT Frederik Heber <heber@…> [605b92]
	* tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (modified)
	* tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (modified)
	* tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (modified)
	* tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (modified)
	* tests/Calculations/testsuite-calculations-anthracene.at (modified)
	* tests/Calculations/testsuite-calculations-benzene.at (modified)
	* tests/Calculations/testsuite-calculations-cholesterol.at (modified)
	* tests/Calculations/testsuite-calculations-coronene.at (modified)
	* tests/Calculations/testsuite-calculations-cycloheptane.at (modified)
	* tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (modified)
	* tests/Calculations/testsuite-calculations-glucose.at (modified)
	* tests/Calculations/testsuite-calculations-heptan.at (modified)
	* tests/Calculations/testsuite-calculations-isoleucine.at (modified)
	* tests/Calculations/testsuite-calculations-mpqc.at (modified)
	* tests/Calculations/testsuite-calculations-naphthalene.at (modified)
	* tests/Calculations/testsuite-calculations-neohexane.at (modified)
	* tests/Calculations/testsuite-calculations-phenanthrene.at (modified)
	* tests/Calculations/testsuite-calculations-proline.at (modified)
	* tests/Calculations/testsuite-calculations-putrescine.at (modified)
	* tests/Calculations/testsuite-calculations-tartaric_acid.at (modified)

	TESTFIX: Output for target "extracheck" in logs is not helpful if ...


Sat, 16 Aug 2014 15:52:31 GMT Frederik Heber <heber@…> [343c5a]
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/GraphAction/CorrectBondDegreeAction.cpp (added)
	* src/Actions/GraphAction/CorrectBondDegreeAction.def (added)
	* src/Actions/GraphAction/CorrectBondDegreeAction.hpp (added)
	* src/Actions/Makefile.am (modified)
	* tests/Calculations/testsuite-calculations-anthracene.at (modified)
	* tests/Calculations/testsuite-calculations-coronene.at (modified)
	* tests/Calculations/testsuite-calculations-naphthalene.at (modified)
	* tests/Calculations/testsuite-calculations-phenanthrene.at (modified)

	Added CorrectBondDegreeAction and fixed Calculation tests.

	- pdb ...


Thu, 14 Aug 2014 14:49:51 GMT Frederik Heber <heber@…> [3834b6]
	* tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (modified)
	* tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (modified)
	* tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (modified)
	* tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (modified)
	* tests/Calculations/testsuite-calculations-anthracene.at (modified)
	* tests/Calculations/testsuite-calculations-benzene.at (modified)
	* tests/Calculations/testsuite-calculations-cholesterol.at (modified)
	* tests/Calculations/testsuite-calculations-coronene.at (modified)
	* tests/Calculations/testsuite-calculations-cycloheptane.at (modified)
	* tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (modified)
	* tests/Calculations/testsuite-calculations-glucose.at (modified)
	* tests/Calculations/testsuite-calculations-heptan.at (modified)
	* tests/Calculations/testsuite-calculations-isoleucine.at (modified)
	* tests/Calculations/testsuite-calculations-naphthalene.at (modified)
	* tests/Calculations/testsuite-calculations-neohexane.at (modified)
	* tests/Calculations/testsuite-calculations-phenanthrene.at (modified)
	* tests/Calculations/testsuite-calculations-proline.at (modified)
	* tests/Calculations/testsuite-calculations-putrescine.at (modified)
	* tests/Calculations/testsuite-calculations-tartaric_acid.at (modified)

	TESTFIX: extracheck threshold is _relative_ 1e-5.


Mon, 14 Jul 2014 01:20:04 GMT Frederik Heber <heber@…> [abfc95]
	* Makefile.am (modified)
	* configure.ac (modified)
	* tests/Calculations/Makefile.am (added)
	* tests/Calculations/atlocal.in (added)
	* tests/Calculations/molecuilder.in (added)
	* tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (added)
	* tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (added)
	* tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (added)
	* tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (added)
	* tests/Calculations/testsuite-calculations-anthracene.at (added)
	* tests/Calculations/testsuite-calculations-benzene.at (added)
	* tests/Calculations/testsuite-calculations-cholesterol.at (added)
	* tests/Calculations/testsuite-calculations-coronene.at (added)
	* tests/Calculations/testsuite-calculations-cycloheptane.at (added)
	* tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (added)
	* tests/Calculations/testsuite-calculations-glucose.at (added)
	* tests/Calculations/testsuite-calculations-heptan.at (added)
	* tests/Calculations/testsuite-calculations-isoleucine.at (added)
	* tests/Calculations/testsuite-calculations-mpqc.at (added)
	* tests/Calculations/testsuite-calculations-naphthalene.at (added)
	* tests/Calculations/testsuite-calculations-neohexane.at (added)
	* tests/Calculations/testsuite-calculations-phenanthrene.at (added)
	* tests/Calculations/testsuite-calculations-proline.at (added)
	* tests/Calculations/testsuite-calculations-putrescine.at (added)
	* tests/Calculations/testsuite-calculations-tartaric_acid.at (added)
	* tests/Calculations/testsuite.at (added)
	* tests/Makefile.am (modified)

	Added test for mpqc and fragmentation calculations in target ...