# # ChangeLog for tests/Calculations/testsuite-calculations-proline.at # # Generated by Trac 1.4.4 # Mar 26, 2025, 5:26:02 AM 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 ... 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 ... 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 ...