# # ChangeLog for tests/Examples # # Generated by Trac 1.4.4 # Mar 22, 2025, 1:06:32 PM Wed, 10 May 2017 19:30:31 GMT Frederik Heber <frederik.heber@…> [2945e6] * tests/Calculations/molecuilder_poolworker.in (modified) * tests/Examples/molecuilder_poolworker.in (modified) * tests/integration/molecuilder_poolworker.in (modified) * tests/integration/testsuite-integration-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-vmg-jobs.at (modified) FIX: integration tests killed worker script not worker in error case. ... Mon, 08 May 2017 18:43:40 GMT Frederik Heber <frederik.heber@…> [ae14a1] * 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) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-vmg-jobs.at (modified) Ports used by regression tests are now between 11024 and 19999. - ... 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@…> [8e0112] * tests/Examples/atlocal.in (added) * tests/Examples/molecuilder.in (added) Added missing atlocal.in and molecuilder.in in tests Examples and ... 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 14:02:46 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 ... Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber <heber@…> [51662a] * tests/Examples/Makefile.am (modified) * tests/Examples/PartialChargeFitting/post/water.particles (added) * tests/Examples/PartialChargeFitting/pre/session.py (added) * tests/Examples/PartialChargeFitting/pre/water.pdb (added) * tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (added) * tests/Examples/testsuite-examples.at (modified) Added Example with partial charge fitting to water molecule. Thu, 02 Mar 2017 07:40:07 GMT Frederik Heber <heber@…> [4464ef] * Makefile.am (modified) * configure.ac (modified) * tests/Examples/Makefile.am (added) * tests/Examples/Simple/pre/water.pdb (added) * tests/Examples/Simple/testsuite-examples-simple-h2o.at (added) * tests/Examples/testsuite-examples.at (added) * tests/Examples/testsuite.at (added) * tests/Makefile.am (modified) Added Examples tests that integrate the full fragment automation ...