#
# ChangeLog for tests/Calculations
#
# Generated by Trac 1.4.4
# Dec 24, 2024, 2:47:20 AM

Thu, 09 Mar 2017 22:17:15 GMT Frederik Heber <heber@…> [854a1e]
	* ThirdParty/JobMarket/tests/CodeChecks/Makefile.am (modified)
	* ThirdParty/JobMarket/tests/regression/Makefile.am (modified)
	* ThirdParty/LinearAlgebra/tests/CodeChecks/Makefile.am (modified)
	* ThirdParty/mpqc_open/src/bin/mpqc/validate/Makefile.am (modified)
	* tests/Calculations/Makefile.am (modified)
	* tests/CodeChecks/Makefile.am (modified)
	* tests/Examples/Makefile.am (modified)
	* tests/Fragmentations/Makefile.am (modified)
	* tests/GuiChecks/Makefile.am (modified)
	* tests/JobMarket/Makefile.am (modified)
	* tests/Python/Makefile.am (modified)
	* tests/Tesselations/Makefile.am (modified)
	* tests/integration/Makefile.am (modified)
	* tests/regression/Makefile.am (modified)

	Increased max_jobs to 8 for all testsuite's Makefiles.am.

	- running ...


Thu, 09 Mar 2017 09:43:23 GMT Frederik Heber <heber@…> [fbf005]
	* Makefile.am (modified)
	* ThirdParty/Makefile.am (modified)
	* ThirdParty/mpqc_open/src/bin/mpqc/Makefile.am (modified)
	* ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified)
	* ThirdParty/mpqc_open/src/bin/mpqc/mpqc.h (added)
	* ThirdParty/mpqc_open/src/bin/mpqc/mpqc_extract.h (added)
	* ThirdParty/mpqc_open/src/bin/mpqc/mpqc_extract_dummy.cc (added)
	* ThirdParty/mpqc_open/src/bin/mpqc/mpqc_main.cc (added)
	* configure.ac (modified)
	* src/Jobs/MPQCJob_Work.cpp (modified)
	* src/Jobs/Makefile.am (modified)
	* src/Jobs/mpqc_extract.cc (added)
	* src/Makefile.am (modified)
	* src/poolworker.cpp (modified)
	* tests/Calculations/molecuilder_mpqc.in (deleted)
	* tests/Calculations/molecuilder_poolworker.in (added)
	* tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethoxyethane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-benzene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-coronene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-glucose.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-heptan.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-proline.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (modified)
	* tests/CodeChecks/testsuite-memdebug.at (modified)
	* tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (modified)
	* tests/Examples/Simple/testsuite-examples-simple-h2o.at (modified)
	* tests/Examples/molecuilder_mpqc.in (deleted)
	* tests/Examples/molecuilder_poolworker.in (added)
	* tests/integration/molecuilder_mpqc.in (deleted)
	* tests/integration/molecuilder_poolworker.in (added)
	* tests/integration/testsuite-integration-mpqc-jobs.at (modified)
	* tests/integration/testsuite-integration-vmg-jobs.at (modified)

	HUGE: Extracted libmolecuilder_mpqc that is now linked to poolworker. ...


Thu, 02 Mar 2017 22:26:58 GMT Frederik Heber <heber@…> [1cde364]
	* tests/Calculations/molecuilder_mpqc.in (modified)
	* tests/Examples/molecuilder_mpqc.in (modified)

	Replaced outdated molecuilder_mpqc.in in tests Calculations and
	Examples.


Thu, 02 Mar 2017 22:26:58 GMT Frederik Heber <heber@…> [4e0e08]
	* tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethoxyethane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-benzene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-coronene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-glucose.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-heptan.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-proline.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (modified)
	* tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (modified)
	* tests/Examples/Simple/testsuite-examples-simple-h2o.at (modified)

	Fixed Examples and Calculations with respect to kill on error
	problems.


Thu, 02 Mar 2017 14:02:47 GMT Frederik Heber <heber@…> [f82afd0]
	* tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethoxyethane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-benzene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-coronene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-glucose.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-heptan.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-proline.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (modified)
	* tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (modified)

	TESTS: Added sleep 1 between removeall and shutdown to Calculations.


Thu, 02 Mar 2017 14:02:46 GMT Frederik Heber <heber@…> [c2f543]
	* tests/Calculations/Makefile.am (modified)
	* tests/Calculations/change.sh (added)
	* 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-jobmarket-1_2-dimethoxyethane.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-benzene.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-coronene.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-glucose.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-heptan.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-proline.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (added)
	* tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (added)
	* 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)
	* tests/Calculations/testsuite_jobmarket.at (added)

	Target extracheck now uses Server/PoolWorker when JobMarket is ...


Thu, 02 Mar 2017 14:02:46 GMT Frederik Heber <heber@…> [440ac3]
	* configure.ac (modified)
	* src/Makefile.am (modified)
	* tests/Calculations/molecuilder_mpqc.in (added)
	* tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (modified)
	* tests/Examples/Simple/testsuite-examples-simple-h2o.at (modified)
	* tests/Examples/molecuilder_mpqc.in (added)
	* tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified)
	* tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (modified)
	* tests/integration/testsuite-integration-mpqc-jobs.at (modified)

	Prefixed Controller, Server, and PoolWorker.

	- renamed to ...


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 ...