# # ChangeLog for tests/regression # # Generated by Trac 1.4.4 # Mar 18, 2025, 9:47:47 AM Tue, 20 Jun 2017 20:02:18 GMT Frederik Heber [137845] * src/Actions/WorldAction/StepWorldTimeAction.cpp (modified) * src/Actions/WorldAction/StepWorldTimeAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (modified) StepWorldTime now has a single argument. - this was not possible ... Tue, 20 Jun 2017 20:01:31 GMT Frederik Heber [536b13] * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) RotateToPrincipalAxisSystemAction now has Undo/Redo working. - ... Tue, 20 Jun 2017 19:58:37 GMT Frederik Heber [5e17bf] * src/Actions/MoleculeAction/RotateAroundBondAction.cpp (modified) * tests/regression/Molecules/RotateAroundBond/pre/test_cycle.pdb (added) * tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at (modified) Added test in RotateAroundBondAction whether given bond is cyclic. ... Tue, 20 Jun 2017 19:58:36 GMT Frederik Heber [788dce] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/RotateAroundBondAction.cpp (added) * src/Actions/MoleculeAction/RotateAroundBondAction.def (added) * src/Actions/MoleculeAction/RotateAroundBondAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/RotateAroundBond/post/test-195-true.pdb (added) * tests/regression/Molecules/RotateAroundBond/post/test-90-true.pdb (added) * tests/regression/Molecules/RotateAroundBond/post/test-95-false.pdb (added) * tests/regression/Molecules/RotateAroundBond/pre/test.pdb (added) * tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added RotateAroundBondAction. - TESTS: added regression test. - ... Mon, 08 May 2017 13:51:00 GMT Frederik Heber [557b39] * configure.ac (modified) * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (modified) * tests/regression/DiffFragmentResultContainer.cpp (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/difffragmentresultcontainer.in (added) boost::serialization changed text output format. - needed to write ... Wed, 15 Mar 2017 18:15:56 GMT Frederik Heber [ef7b4b] * src/Jobs/MPQCJob_Work.cpp (modified) * src/Jobs/Makefile.am (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_jobmarkt_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) ENABLEFIX: disable-jobmarket is now working. - needed to add ... Thu, 09 Mar 2017 22:17:15 GMT Frederik 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 22:17:15 GMT Frederik Heber [755fb1] * tests/regression/Makefile.am (modified) DISTFIX: Worldtime was missing in EXTRA_DIST. Thu, 09 Mar 2017 22:16:01 GMT Frederik Heber [7672284] * Makefile.am (modified) * configure.ac (modified) * python/Makefile.am (added) * src/Makefile.am (modified) * tests/Python/run.in (modified) * tests/regression/runpython.in (modified) FIX: install target now works with multiple threads. - the problem ... Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [398fcd] * ThirdParty/mpqc_open/Makefile.am (modified) * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2o_scfsto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc1frq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc1optfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc2vfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc2voptfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc1frq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc1optfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc2vfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc2voptfrq.at (added) * 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ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-none.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2o_scfsto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp200631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp200631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp201631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp201631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp210631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp210631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp211631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp211631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.ckpt.hess (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.hess (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rksch2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rksch2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rksch2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfch2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2ofreq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2oopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2o.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2oco.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-mp2h2o.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rhfch2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rksch2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uhfch2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uksch2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-zapt2ch2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uksch2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uksch2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uksch2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clhf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clhf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clhf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b3lyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b3lyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b3lyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b88.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b88.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b88.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_blyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_blyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_blyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_kmlyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_kmlyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_kmlyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_lsdax.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_lsdax.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_lsdax.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_xa.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_xa.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_xa.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsoshf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsoshf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsoshf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b3lyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b3lyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b3lyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b88.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b88.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b88.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_blyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_blyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_blyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_kmlyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_kmlyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_kmlyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_lsdax.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_lsdax.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_lsdax.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_xa.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_xa.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_xa.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/osshf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/osshf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/osshf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/tchf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/tchf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/tchf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clhf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_b3lyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_b88.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_blyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_kmlyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_lsdax.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_xa.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsoshf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_b3lyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_b88.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_blyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_kmlyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_lsdax.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_xa.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-osshf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-qmmm1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-qmmm2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-tchf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uhf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_b3lyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_b88.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_blyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_kmlyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_lsdax.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_xa.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uhf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uhf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uhf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b3lyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b3lyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b3lyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b88.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b88.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b88.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_blyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_blyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_blyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_kmlyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_kmlyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_kmlyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_lsdax.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_lsdax.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_lsdax.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_xa.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_xa.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_xa.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/Makefile.am (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/atlocal.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/molecuilder_mpqc.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/testsuite.at (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * tests/regression/Makefile.am (modified) Converted validate subfolder into autotest suite. - so long only ... Fri, 11 Nov 2016 14:25:37 GMT Frederik Heber [f45a91] * tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/length_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) TESTFIX: Redid all homology containers for potential fitting ... Fri, 11 Nov 2016 14:25:36 GMT Frederik Heber [1155ba] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Converted filterArguments... into faster filter, renamed other to ... Fri, 11 Nov 2016 14:25:36 GMT Frederik Heber [9c793c] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/Potentials/EmpiricalPotential.hpp (modified) * src/Potentials/Specifics/ConstantPotential.cpp (modified) * src/Potentials/Specifics/ConstantPotential.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.hpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) All ..Potentials now return BindingModel instead of HomologyGraph, ... Fri, 11 Nov 2016 14:25:30 GMT Frederik Heber [2124aa] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified) * src/FunctionApproximation/unittests/ExtractorsUnitTest.hpp (modified) * src/FunctionApproximation/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Extractors::reorderArgumentsByParticleTypes() rewritten to scan for ... Fri, 04 Nov 2016 09:37:51 GMT Frederik Heber [d03800] * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) TESTFIX: Redid all fragmentation containers for associated ... Fri, 04 Nov 2016 09:37:51 GMT Frederik Heber [ea63cb] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) Edges per Fragment passed on to FragmentationShortRangeResults. - ... Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber [16c6f7] * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (modified) * tests/regression/Potential/FitPartialCharges/pre/measurement_function.py (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/FitPotential/pre/angle_common.pdb (added) * tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (deleted) * tests/regression/Potential/FitPotential/pre/improper_common.pdb (added) * tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/length_common.pdb (added) * tests/regression/Potential/FitPotential/pre/length_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/lj_common.pdb (added) * tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/measurement_function.py (added) * tests/regression/Potential/FitPotential/pre/torsion_common.pdb (added) * tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) TESTFIX: Recreated fragmentation results and homology containers for ... Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber [6829d2] * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.cpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) MPQCData additionally stores the atomic number per nuclei. - in ... Fri, 04 Nov 2016 09:37:48 GMT Frederik Heber [2d1280] * doc/userguide/userguide.xml (modified) * src/Actions/BondAction/BondSetDegreeAction.cpp (added) * src/Actions/BondAction/BondSetDegreeAction.def (added) * src/Actions/BondAction/BondSetDegreeAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Bond/SetDegree/post/test.pdb (added) * tests/regression/Bond/SetDegree/post/test_degree1.pdb (added) * tests/regression/Bond/SetDegree/post/test_degree2.pdb (added) * tests/regression/Bond/SetDegree/post/test_multiple.pdb (added) * tests/regression/Bond/SetDegree/post/test_multiple_degree1.pdb (added) * tests/regression/Bond/SetDegree/post/test_multiple_degree2.pdb (added) * tests/regression/Bond/SetDegree/pre/.pdb (added) * tests/regression/Bond/SetDegree/pre/test.pdb (added) * tests/regression/Bond/SetDegree/pre/test_multiple.pdb (added) * tests/regression/Bond/SetDegree/pre/test_multiple_fail.pdb (added) * tests/regression/Bond/SetDegree/testsuite-bond-set-degree.at (added) * tests/regression/Bond/SetDegree/testsuite-bond-set-degree_multiple.at (added) * tests/regression/Bond/testsuite-bond.at (modified) * tests/regression/Makefile.am (modified) Added BondSetDegreeAction for manipulating bond degrees. Thu, 20 Oct 2016 20:54:48 GMT Frederik Heber [72e40d0] * doc/userguide/userguide.xml (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/WorldAction/StepWorldTimeAction.cpp (added) * src/Actions/WorldAction/StepWorldTimeAction.def (added) * src/Actions/WorldAction/StepWorldTimeAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/testsuite-options.at (modified) * tests/regression/WorldTime/SetWorldTime/testsuite-worldtime-set-world-time.at (moved) * tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (added) * tests/regression/WorldTime/testsuite-worldtime.at (added) * tests/regression/testsuite.at (modified) Added single action to step backward and forward through time. - ... Mon, 19 Sep 2016 18:12:01 GMT Frederik Heber [72b467] * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) ParseFragmentResultsAction warns when parsing container with grids ... Mon, 19 Sep 2016 18:12:01 GMT Frederik Heber [059833] * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_enabled.dat (moved) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) ENABLEFIX: FragmentResultsContainer serialization differs with no ... Wed, 14 Sep 2016 18:43:53 GMT Frederik Heber [3fb9ab] * 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/doublewater.in (modified) * tests/regression/Parser/Mpqc/post/empty.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/Mpqc/post/testCLKS.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLKS.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/water.in (modified) * tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified) FIX: Preventing MPQC from using old temp files for restart. - ... Wed, 14 Sep 2016 18:43:46 GMT Frederik Heber [4c648a] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) UNBREAKS: No longer downsample all grids but enforce a coarser global ... Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [ff7ac6] * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) BREAKS: Summation and OrthogonalSummation both now allow to set a ... Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber [c4abf2] * tests/regression/Atoms/Saturate/post/saturated_cholesterol_H48_50_53_67_73.pdb (added) * tests/regression/Atoms/Saturate/post/saturated_water.pdb (added) * tests/regression/Atoms/Saturate/post/saturated_water_H1.pdb (added) * tests/regression/Atoms/Saturate/pre/cholesterol.pdb (added) * tests/regression/Atoms/Saturate/pre/water.pdb (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at (moved) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at (moved) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) TEST: Added regression tests on saturating partially bonded atoms. Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber [3dadd5] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Revert "Removing SphericalPointDistribution::getSimplePolygon() to ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [6cb1cd] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Removing SphericalPointDistribution::getSimplePolygon() to allow for ... Mon, 12 Sep 2016 14:03:11 GMT Frederik Heber [0c42f2] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Extended SaturateAction to be able to deal with bonded atoms. - ... Sat, 10 Sep 2016 16:01:20 GMT Frederik Heber [64cafb2] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Revert "Trimmed down SphericalPointDistribution to what is needed at ... Fri, 09 Sep 2016 17:23:11 GMT Frederik Heber [d20335] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Removed parsing and saving of fragment results in analyse-fragment- ... Fri, 09 Sep 2016 17:10:10 GMT Frederik Heber [73a5f7] * doc/userguide/userguide.xml (modified) * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (added) * src/Actions/FragmentationAction/ParseFragmentResultsAction.def (added) * src/Actions/FragmentationAction/ParseFragmentResultsAction.hpp (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.cpp (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.def (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/create_results_dat.py (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Added parsing and saving of fragment results container state. - ... Fri, 09 Sep 2016 17:04:06 GMT Frederik Heber [e598f5] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) FIX: appendToHomologies() sorted force keysets which brough them out ... Fri, 09 Sep 2016 08:21:34 GMT Frederik Heber [ce70d25] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Added some asserts and checks in context of SaturatedFragment and ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [30e5dc] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (deleted) * src/Actions/ParserAction/ParseTremoloPotentialsAction.def (deleted) * src/Actions/ParserAction/ParseTremoloPotentialsAction.hpp (deleted) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (deleted) * tests/regression/Parser/testsuite-parser.at (modified) Removed ParseTremoloPotentialsAction. - TESTFIX: removed regression ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [2fe4a5] * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-improper.at (modified) * utils/Python/boxmaker.py.in (modified) TESTFIX: Changed all parse-tremolo-potential calls to parse-particle- ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [87662aa] * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) TESTFIX: regression test fit-partial-charges needs to contains ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [d7bb964] * src/Actions/PotentialAction/ParseParticleParametersAction.cpp (modified) * tests/regression/Potential/SaveParseParticleParameters/pre/harmonic.particles (modified) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (modified) ParseParticleParametersAction now uses TremoloPotentialFileParser. ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [d96482] * src/Potentials/Makefile.am (modified) * src/Potentials/RegistrySerializer.hpp (modified) * src/Potentials/RegistrySerializer_Particle.cpp (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (modified) Added specialization of RegistrySerializer for Particle. - this ... Wed, 18 May 2016 22:02:54 GMT Frederik Heber [1ab6fc] * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/pre/atomfragments.dat (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) TESTFIX: regression test fit-partial-charges requires atomfragments file. Wed, 18 May 2016 22:02:53 GMT Frederik Heber [d8ed62] * doc/userguide/userguide.xml (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) Rewrote FitPartialChargesAction to fit charges to currently selected ... Sat, 07 May 2016 07:05:19 GMT Frederik Heber [a9099d] * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * src/Potentials/Particles/Particle.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) FitPartialChargesAction enforces net charge neutrality on default ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [708ec1] * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) Modified FitPartialChargesAction to register fitted particles with ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [2082637] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/ParseParticleParametersAction.cpp (added) * src/Actions/PotentialAction/ParseParticleParametersAction.def (added) * src/Actions/PotentialAction/ParseParticleParametersAction.hpp (added) * src/Actions/PotentialAction/SaveParticleParametersAction.cpp (added) * src/Actions/PotentialAction/SaveParticleParametersAction.def (added) * src/Actions/PotentialAction/SaveParticleParametersAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/SaveParseParticleParameters/pre/harmonic.particles (added) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (added) * tests/regression/Potential/testsuite-potential.at (modified) Added Parse- and SaveParticleParametersAction to parse/save ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [75237f] * tests/regression/Makefile.am (modified) * tests/regression/Potential/SaveParsePotentials/pre/harmonic.potentials (added) * tests/regression/Potential/SaveParsePotentials/testsuite-potential-save-parse-potentials.at (added) * tests/regression/Potential/testsuite-potential.at (modified) Added regression test for parsing and saving potentials file. Thu, 03 Mar 2016 12:48:57 GMT Frederik Heber [835b53] * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) TESTFIX: Needed to check whether long-range capability is compiled ... Thu, 03 Mar 2016 12:48:14 GMT Frederik Heber [2edf77] * src/Bond/AdjacencyMatcher/Makefile.am (modified) * src/Tesselation/TriangleMatcher/Makefile.am (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. ... Sun, 28 Feb 2016 18:00:02 GMT Frederik Heber [df0c80] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FillAction/FillVolumeAction.cpp (modified) * src/Filling/Makefile.am (modified) * src/Filling/Predicates/IsCloseEnoughToSurface_FillPredicate.cpp (added) * src/Filling/Predicates/IsCloseEnoughToSurface_FillPredicate.hpp (added) * src/Filling/Predicates/IsInsideSurface_FillPredicate.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.hpp (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (modified) FIX: Filling actions did not use minimum distance for tesselated ... Sun, 28 Feb 2016 18:00:02 GMT Frederik Heber [b9d387] * tests/regression/Filling/RegularGrid/post/amylose_filled_water.pdb (added) * tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb (added) * tests/regression/Filling/RegularGrid/pre/water.pdb (added) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Added regression test for fill-regular-grid that with minimum ... Sun, 28 Feb 2016 17:59:42 GMT Frederik Heber [50d49d] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (moved) * src/Actions/PotentialAction/FitPartialChargesAction.def (moved) * src/Actions/PotentialAction/FitPartialChargesAction.hpp (moved) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/GuiChecks/Potential/testsuite-potential.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (moved) * tests/regression/Potential/FitPartialCharges/pre/water.pdb (moved) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/regression/Potential/testsuite-potential.at (modified) FIX: Renamed FitParticleCharges -> FitPartialCharges. - fitting ... Thu, 11 Feb 2016 08:06:49 GMT Frederik Heber [a0fa14] * tests/GuiChecks/adjacencymatcher.in (modified) * tests/GuiChecks/trianglematcher.in (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) FIX: Fixed wrong paths for adjacency and trianglematcher in ... Thu, 11 Feb 2016 08:03:36 GMT Frederik Heber [d93d2c] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) FIX: Long-range forces were not added onto atom's forces. - this ... Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [7daf73] * src/Analysis/analysis_correlation.cpp (modified) * src/LinkedCell/LinkedCell.cpp (modified) * src/LinkedCell/LinkedCell_View.cpp (modified) * src/LinkedCell/types.hpp (modified) * src/LinkedCell/unittests/LinkedCellUnitTest.cpp (modified) * src/LinkedCell/unittests/LinkedCell_ViewUnitTest.cpp (modified) * tests/regression/Molecules/Remove/post/id0_2_missing.pdb (modified) * tests/regression/Molecules/Remove/post/water_box.pdb (modified) LinkedCell's LinkedList is now a vector and no longer a set. - this ... Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [87cadb] * tests/regression/Molecules/BondFile/pre/silica.dbond.0000 (modified) * tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) TESTS: Trimmed down TREMOLO dbond regression test. Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [d72064] * tests/regression/Selection/Molecules/PopMoleculeSelection/post/box.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/empty.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/id2_4_missing.xyz (deleted) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/water_id2_4.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/pre/box.xyz (modified) TESTS: Trimmed down PopMoleculesSelection regression test. - this ... Tue, 09 Feb 2016 07:10:23 GMT Frederik Heber [b8f2ea] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/Potentials/PotentialTrainer.cpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) FIX: PotentialTrainer did not use user-specified threshold so far. ... Sun, 31 Jan 2016 12:47:12 GMT Frederik Heber [d26fb7] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified) * src/Element/element.cpp (modified) * src/Element/elements_db.cpp (modified) * src/Element/unittests/ElementUnitTest.cpp (modified) * src/Fragmentation/Exporters/SaturatedBond.cpp (modified) * src/Parameters/Specifics/Value_element.cpp (modified) * src/Parameters/Specifics/Value_elements.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters.hpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified) * tests/regression/Parser/Mpqc/post/doublewater.in (modified) * tests/regression/Parser/Mpqc/post/empty.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/Mpqc/post/testCLKS.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLKS.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/water.in (modified) * tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified) Merge branch 'Better_HBondDistances' into Candidate_v1.5.1 Mon, 12 Oct 2015 18:08:52 GMT Frederik Heber [ceaab1] * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/AddAction.def (modified) * src/Atom/atom.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * tests/regression/Atoms/Add/post/test.pdb (modified) AddAtom now adds a molecule (atom always associated with a molecule). ... Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber [3b1c36] * src/Element/elements_db.cpp (modified) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified) Entered HBondDistance results from VSpeShape into elements_db. - we ... Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber [e3c4c5] * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters.hpp (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/doublewater.in (modified) * tests/regression/Parser/Mpqc/post/empty.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/Mpqc/post/testCLKS.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLKS.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/water.in (modified) * tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified) MpqcParser additionally allows to save optimization jobs. - this is ... Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber [d79ca1] * src/Actions/AtomAction/SaturateAction.cpp (modified) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified) FIX: SaturateAction would use double instead of single hydrogen bond ... Thu, 13 Aug 2015 21:52:27 GMT Frederik Heber [65ca73] * tests/Fragmentations/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) * tests/Python/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTFIX: EXTRA_DIST in tests/../Makefile.ams depended on not yet set ... Mon, 03 Aug 2015 15:03:34 GMT Frederik Heber [3532b7] * src/Bond/AdjacencyMatcher/Makefile.am (modified) * src/Tesselation/TriangleMatcher/Makefile.am (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/adjacencymatcher.in (modified) * tests/GuiChecks/trianglematcher.in (modified) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/trianglematcher.in (modified) * tests/regression/Makefile.am (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) DISTFIX: adjacencymatcher and trianglematcher are check_PROGRAMS, not ... Wed, 29 Jul 2015 18:15:49 GMT Frederik Heber [c66ae6] * Makefile.am (modified) * configure.ac (modified) * src/Bond/AdjacencyMatcher/Adjacency.hpp (added) * src/Bond/AdjacencyMatcher/AdjacencyMatcher.cpp (added) * src/Bond/AdjacencyMatcher/Makefile.am (added) * src/Tesselation/TriangleMatcher/TriangleMatcher.cpp (modified) * tests/GuiChecks/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at (added) * tests/GuiChecks/Bond/testsuite-bond.at (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/GuiChecks/Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at (modified) * tests/GuiChecks/adjacencymatcher.in (added) * tests/regression/Bond/AdjacencyMatcher/pre/notequal.adj (added) * tests/regression/Bond/AdjacencyMatcher/pre/notequal2.adj (added) * tests/regression/Bond/AdjacencyMatcher/pre/test.adj (added) * tests/regression/Bond/AdjacencyMatcher/pre/test2.adj (added) * tests/regression/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at (added) * tests/regression/Bond/testsuite-bond.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at (modified) * tests/regression/adjacencymatcher.in (added) TESTFIX: Added AdjacencyMatcher to correctly compare .adj files in ... Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [f7054c] * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) TESTFIX: selection molecule by name had escaped ticks. - also ... Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [c56922] * tests/GuiChecks/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) TESTFIX: regression test DepthFirstSearch had extra linebreak. Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [024c65] * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) TESTFIX: atom selection regression tests with shapes were very noisy ... Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [7a0456] * tests/GuiChecks/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) TESTFIX: regression test SubgraphDissection Redo was broken. - also ... Tue, 28 Jul 2015 13:42:52 GMT Frederik Heber [561b94] * tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) * tests/regression/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) FIX: tests/regression FragmentationAutomation had a white space after ... Tue, 28 Jul 2015 13:42:43 GMT Frederik Heber [7d146a] * Makefile.am (modified) * configure.ac (modified) * src/Tesselation/TriangleMatcher/Makefile.am (added) * src/Tesselation/TriangleMatcher/Triangle.hpp (added) * src/Tesselation/TriangleMatcher/TriangleMatcher.cpp (added) * src/Tesselation/TriangleMatcher/types.hpp (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/testsuite-tesselation.at (modified) * tests/Tesselations/Convex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/Convex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/Convex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/Convex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/Convex/amylose/testsuite-amylose.at (modified) * tests/Tesselations/Convex/benzene/testsuite-benzene.at (modified) * tests/Tesselations/Convex/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/Convex/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/Convex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/Convex/glucose/testsuite-glucose.at (modified) * tests/Tesselations/Convex/heptan/testsuite-heptan.at (modified) * tests/Tesselations/Convex/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/Convex/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/Convex/proline/testsuite-proline.at (modified) * tests/Tesselations/Convex/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/Convex/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/NonConvex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/NonConvex/benzene/testsuite-benzene.at (modified) * tests/Tesselations/NonConvex/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/NonConvex/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/NonConvex/glucose/testsuite-glucose.at (modified) * tests/Tesselations/NonConvex/heptan/testsuite-heptan.at (modified) * tests/Tesselations/NonConvex/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/NonConvex/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/NonConvex/proline/testsuite-proline.at (modified) * tests/Tesselations/NonConvex/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/NonConvex/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/Tesselations/trianglematcher.in (added) * tests/regression/Makefile.am (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) * tests/regression/Tesselation/TriangleMatcher/pre/convex.dat (added) * tests/regression/Tesselation/TriangleMatcher/pre/convex_none.dat (added) * tests/regression/Tesselation/TriangleMatcher/pre/convex_other.dat (added) * tests/regression/Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at (added) * tests/regression/Tesselation/testsuite-tesselation.at (modified) * tests/regression/trianglematcher.in (added) Added TriangleMatcher to safely compare tesselation .dat files. - ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [7774f7] * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) FIX: parser-parameters in regression tests basis and maxiter ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [23110a] * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) FIX: Regression test set-parameters-mpqc undo compared against wrong ... Thu, 11 Jun 2015 23:21:40 GMT Frederik Heber [f3db60] * doc/userguide/userguide.xml (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/CommandAction/DryRunAction.cpp (added) * src/Actions/CommandAction/DryRunAction.def (added) * src/Actions/CommandAction/DryRunAction.hpp (added) * src/Actions/CommandAction/NoDryRunAction.cpp (added) * src/Actions/CommandAction/NoDryRunAction.def (added) * src/Actions/CommandAction/NoDryRunAction.hpp (added) * src/Actions/DryRunAdvocate.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/DryRun/post/session.py (added) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (added) * tests/regression/Options/DryRun/testsuite-options-dryrun.at (added) * tests/regression/Options/DryRun/testsuite-options-no-dryrun.at (added) * tests/regression/Options/testsuite-options.at (modified) Added DryRun and NoDryRun actions. - actions (un)set a flag inside ... Sun, 17 May 2015 07:41:44 GMT Frederik Heber [22ac22a] * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) FIX: Fastparsing regression test contained one broken line. - this ... Fri, 13 Feb 2015 09:18:04 GMT Frederik Heber [88afc9] * doc/userguide/userguide.xml (modified) * src/Actions/BondAction/BondAddAction.cpp (modified) * src/Actions/BondAction/BondAddAction.def (modified) * src/Actions/BondAction/BondRemoveAction.cpp (modified) * src/Actions/BondAction/BondRemoveAction.def (modified) * tests/regression/Bond/Add/post/test_multiple.pdb (added) * tests/regression/Bond/Add/pre/test_multiple.pdb (added) * tests/regression/Bond/Add/testsuite-bond-add.at (modified) * tests/regression/Bond/Add/testsuite-bond-add_multiple.at (added) * tests/regression/Bond/Remove/post/test_multiple.pdb (added) * tests/regression/Bond/Remove/post/test_multiple_undo.pdb (added) * tests/regression/Bond/Remove/pre/test_multiple.pdb (added) * tests/regression/Bond/Remove/pre/test_multiple_undo.pdb (added) * tests/regression/Bond/Remove/testsuite-bond-remove.at (modified) * tests/regression/Bond/Remove/testsuite-bond-remove_multiple.at (added) * tests/regression/Bond/testsuite-bond.at (modified) * tests/regression/Makefile.am (modified) Enhanced add-bonds and remove-bonds to multiply selected pairs of ... Fri, 13 Feb 2015 09:17:52 GMT Frederik Heber [2fcef3] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/SaturateAction.cpp (added) * src/Actions/AtomAction/SaturateAction.def (added) * src/Actions/AtomAction/SaturateAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Atoms/Saturate/post/carbon.xyz (added) * tests/regression/Atoms/Saturate/post/nitrogen.xyz (added) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (added) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added SaturateAction that uses SphericalPointDistribution. - added ... Tue, 10 Feb 2015 14:09:08 GMT Frederik Heber [c26617] * src/Atom/AtomicInfo.cpp (modified) * src/Atom/AtomicInfo.hpp (modified) * src/Bond/BondInfo.cpp (modified) * tests/regression/Molecules/Remove/post/water_box.pdb (modified) Undoing atom/molecule removal will also recreate bonds. - TESTFIX: ... Tue, 03 Feb 2015 08:01:55 GMT Frederik Heber [c0db90] * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) * tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (modified) FIX: We must use --help directly instead of --actionname in checking ... Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber [55feff5] * src/Actions/CommandAction/HelpAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Removed extra option actionname from HelpAction. - this shortens ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [066442] * doc/userguide/userguide.xml (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/AtomAction/TranslateAction.def (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (added) * src/Actions/MoleculeAction/TranslateAction.def (added) * src/Actions/MoleculeAction/TranslateAction.hpp (added) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (modified) Added TranslateMolecule action. - added translate-molecule to ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [a84e8d] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.cpp (added) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.def (added) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.hpp (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.cpp (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.def (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/box.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/empty.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/id2_4_missing.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/water_id2_4.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/pre/box.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/box.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/empty.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/id2_4_missing.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/water_id2_4.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/pre/box.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) Added Push/PopMolecules selection action. - added push-molecule to ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [3213f2] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/PopAtomsAction.cpp (added) * src/Actions/SelectionAction/Atoms/PopAtomsAction.def (added) * src/Actions/SelectionAction/Atoms/PopAtomsAction.hpp (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.cpp (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.def (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/PopAtomSelection/post/empty.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id01_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id01_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/pre/test.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/empty.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id01_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id01_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/pre/test.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Added Push/PopAtom selection actions. - added push-atom to ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [2440ce] * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) * src/Actions/FillAction/SuspendInMoleculeAction.def (modified) * tests/regression/Filling/SuspendInWater/pre/single_molecule.conf (added) * tests/regression/Filling/SuspendInWater/pre/test.conf (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) FIX: Changed SuspendInMoleculeAction to catch segfault when rho=1 was ... Mon, 12 Jan 2015 22:10:30 GMT Frederik Heber [867473] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/RemoveAction.cpp (added) * src/Actions/MoleculeAction/RemoveAction.def (added) * src/Actions/MoleculeAction/RemoveAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/Remove/post/id0_2_missing.pdb (added) * tests/regression/Molecules/Remove/post/water_box.pdb (added) * tests/regression/Molecules/Remove/pre/water_box.pdb (added) * tests/regression/Molecules/Remove/testsuite-molecules-remove.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added new RemoveAction for molecules. - also add regression test. ... Sun, 11 Jan 2015 16:42:43 GMT Frederik Heber [d7cad1] * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.def (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * tests/regression/Selection/Molecules/MoleculeById/post/id2_4_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/water_id2_4.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) Extended selection action for Molecule ids to multiple ids. Sun, 19 Oct 2014 17:13:12 GMT Frederik Heber [565695] * tests/regression/Tesselation/BigConvex/post/ConvexEnvelope.dat (added) * tests/regression/Tesselation/BigConvex/post/ConvexEnvelope.r3d (added) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.dat (deleted) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.r3d (deleted) * tests/regression/Tesselation/BigConvex/post/test.conf (deleted) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) TESTFIX: Regression test Tesselation/BigConvex is now working. Sun, 19 Oct 2014 17:13:12 GMT Frederik Heber [bcb831] * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) Added SphereRadius parameter to ConvexEnvelopeAction. Sun, 19 Oct 2014 17:13:10 GMT Frederik Heber [d45a5b] * src/Tesselation/tesselation.cpp (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) FIX: Tesselation::getVolumeOfConvexEnvelope() calculated volume ... Sun, 19 Oct 2014 17:12:11 GMT Frederik Heber [5c8807] * doc/userguide/userguide.xml (modified) * src/Actions/AnalysisAction/AverageMoleculeForceAction.cpp (added) * src/Actions/AnalysisAction/AverageMoleculeForceAction.def (added) * src/Actions/AnalysisAction/AverageMoleculeForceAction.hpp (added) * src/Actions/AtomAction/TranslateToOriginAction.cpp (added) * src/Actions/AtomAction/TranslateToOriginAction.def (added) * src/Actions/AtomAction/TranslateToOriginAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted-weighted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/pre/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Merge branch 'Experiment_Amylose_Water' into Candidate_v1.4.9 ... Sun, 19 Oct 2014 17:09:30 GMT Frederik Heber [9e1bfb] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (added) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (added) * src/Actions/PotentialAction/FitCompoundPotentialAction.hpp (added) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Actions/PotentialAction/ParsePotentialsAction.cpp (added) * src/Actions/PotentialAction/ParsePotentialsAction.def (added) * src/Actions/PotentialAction/ParsePotentialsAction.hpp (added) * src/Actions/PotentialAction/SavePotentialsAction.cpp (added) * src/Actions/PotentialAction/SavePotentialsAction.def (added) * src/Actions/PotentialAction/SavePotentialsAction.hpp (added) * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialTrainer.cpp (added) * src/Potentials/PotentialTrainer.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Merge branch 'Refactoring_PotentialActions' into Candidate_v1.4.9 Sun, 19 Oct 2014 17:08:51 GMT Frederik Heber [0ea063] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Actions/PotentialAction/SavePotentialsAction.cpp (added) * src/Actions/PotentialAction/SavePotentialsAction.def (added) * src/Actions/PotentialAction/SavePotentialsAction.hpp (added) * src/Potentials/PotentialTrainer.cpp (modified) * src/Potentials/PotentialTrainer.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Extracted SavePotentialsAction. - PotentialTrainer::StorePotentials ... Thu, 18 Sep 2014 23:32:23 GMT Frederik Heber [bbf6dc] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/MirrorAction.cpp (added) * src/Actions/AtomAction/MirrorAction.def (added) * src/Actions/AtomAction/MirrorAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Atoms/Mirror/post/test-mirrored.xyz (added) * tests/regression/Atoms/Mirror/post/test.xyz (added) * tests/regression/Atoms/Mirror/pre/test.xyz (added) * tests/regression/Atoms/Mirror/testsuite-atoms-mirror.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added AtomMirrorAction. - also added regression tests. Thu, 18 Sep 2014 17:23:14 GMT Frederik Heber [c7fe90] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/TranslateToOriginAction.cpp (added) * src/Actions/AtomAction/TranslateToOriginAction.def (added) * src/Actions/AtomAction/TranslateToOriginAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted-weighted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/pre/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added TranslateToOriginAction. - also added regression test. Mon, 15 Sep 2014 21:46:01 GMT Frederik Heber [7e1a88] * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) MEMFIX: Thrown ParserException causes mem leak in LoadAction - also ... Mon, 15 Sep 2014 15:05:28 GMT Frederik Heber [7f1b51] * src/Actions/Action.cpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/CommandAction/BondLengthTableAction.def (modified) * src/Actions/CommandAction/ElementDbAction.def (modified) * src/Actions/CommandAction/LoadSessionAction.def (modified) * src/Actions/CommandAction/StoreSessionAction.def (modified) * src/Actions/FragmentationAction/ClearFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.def (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.def (modified) * src/Actions/GraphAction/CorrectBondDegreeAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/Graph/BondGraph.hpp (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Specifics/Value_atom.cpp (added) * src/Parameters/Specifics/Value_atom.hpp (added) * src/Parameters/Specifics/Value_element.cpp (added) * src/Parameters/Specifics/Value_element.hpp (added) * src/Parameters/Specifics/Value_molecule.cpp (added) * src/Parameters/Specifics/Value_molecule.hpp (added) * src/Parameters/Specifics/Value_string.cpp (moved) * src/Parameters/Specifics/Value_string.hpp (moved) * src/Parameters/Validators/Ops_Validator_impl.hpp (modified) * src/Parameters/Validators/Specific/FileSuffixValidator.hpp (modified) * src/Parameters/Validators/Specific/ParserFileValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserFileValidator.hpp (modified) * src/Parameters/Validators/Validator.hpp (modified) * src/Parameters/Validators/getFlatListFromHierarchyOfValidators.hpp (added) * src/Parameters/Value.hpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified) * src/UIElements/CommandLineUI/CommandLineUIFactory.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/Menu.hpp (modified) * src/UIElements/Menu/Qt4/QMenu_tooltip.hpp (added) * src/UIElements/Menu/Qt4/QtMenu.hpp (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Qt4/QtUIFactory.hpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FileQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (modified) * src/UIElements/Qt4/Query/StringsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/UIElements/TextUI/TextUIFactory.cpp (modified) * src/UIElements/TextUI/TextUIFactory.hpp (modified) * src/UIElements/UIFactory.hpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPlot.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar.hpp (modified) * src/UIElements/Views/Qt4/QtToolBar_QtFavoriteActions.cpp (added) * src/World.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) Merge branch 'GUI_Fixes' into stable Mon, 15 Sep 2014 14:28:50 GMT Frederik Heber [b73545] * LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp (modified) * LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp (modified) * LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/Process.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/Fragmentation/Exporters/SaturationDistanceMaximizer.cpp (modified) * src/Fragmentation/Homology/HomologyContainer.hpp (modified) * src/LinkedCell/linkedcell.cpp (modified) * src/LinkedCell/unittests/linkedcellUnitTest.cpp (modified) * src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Potentials/PartialNucleiChargeFitter.cpp (modified) * src/Potentials/PotentialRegistry.cpp (modified) * src/Potentials/PotentialRegistry.hpp (modified) * src/Potentials/SerializablePotential.hpp (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/World.cpp (modified) * src/builder.cpp (modified) * src/cleanUp.cpp (modified) * src/documentation/tests/tests.dox (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) Merge branch 'MemFixes' into stable Conflicts: ... Wed, 10 Sep 2014 19:10:26 GMT Frederik Heber [aa55d0] * src/Actions/FillAction/SuspendInMoleculeAction.cpp (added) * src/Actions/FillAction/SuspendInMoleculeAction.def (added) * src/Actions/FillAction/SuspendInMoleculeAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (deleted) * src/Actions/MoleculeAction/SuspendInWaterAction.def (deleted) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (deleted) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) Moved and renamed SuspendInWaterAction from Molecule.. to ... Wed, 10 Sep 2014 19:10:26 GMT Frederik Heber [16c7dd] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (deleted) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (deleted) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp (deleted) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (deleted) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (deleted) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (deleted) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (modified) * tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/test.conf (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/test.xyz (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.potentials (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/test.conf (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (deleted) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (deleted) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (deleted) * tests/regression/Filling/FillWithMolecule/post/propane.xyz (deleted) * tests/regression/Filling/FillWithMolecule/post/test.conf (deleted) * tests/regression/Filling/FillWithMolecule/pre/test.conf (deleted) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (deleted) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Removed FillVoidWithMolecule and FillWithMolecule actions. - these ... Wed, 10 Sep 2014 19:00:56 GMT Frederik Heber [df9f20] * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.def (modified) * src/Filling/Inserter/SurfaceRandomInserter.cpp (added) * src/Filling/Inserter/SurfaceRandomInserter.hpp (added) * src/Filling/Makefile.am (modified) * src/Filling/Preparators/ShapeSurfaceFillerPreparator.cpp (added) * src/Filling/Preparators/ShapeSurfaceFillerPreparator.hpp (added) * tests/regression/Filling/FillSurface/post/tensid-undo.data (moved) * tests/regression/Filling/FillSurface/post/tensid.data (moved) * tests/regression/Filling/FillSurface/post/water_cube.xyz (added) * tests/regression/Filling/FillSurface/post/water_cylinder.xyz (added) * tests/regression/Filling/FillSurface/post/water_sphere.xyz (added) * tests/regression/Filling/FillSurface/post/water_undo.xyz (added) * tests/regression/Filling/FillSurface/pre/tensid.data (moved) * tests/regression/Filling/FillSurface/pre/tensid.potentials (moved) * tests/regression/Filling/FillSurface/pre/water.xyz (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-cube.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-cylinder.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-everywhere.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-micelle.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-nowhere.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-sphere.at (added) * tests/regression/Filling/SphericalSurface/testsuite-fill-spherical-surface.at (deleted) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Refactored FillSurfaceAction to also use FillerPreparators. - added ... Wed, 10 Sep 2014 18:59:16 GMT Frederik Heber [6801f4] * src/Actions/FillAction/FillVolumeAction.cpp (added) * src/Actions/FillAction/FillVolumeAction.def (added) * src/Actions/FillAction/FillVolumeAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Filling/Makefile.am (modified) * src/Filling/Mesh/MeshAdaptor.hpp (modified) * src/Filling/Preparators/ShapeVolumeFillerPreparator.cpp (added) * src/Filling/Preparators/ShapeVolumeFillerPreparator.hpp (added) * tests/regression/Filling/FillVolume/post/water_cylinder.xyz (added) * tests/regression/Filling/FillVolume/post/water_undo.xyz (added) * tests/regression/Filling/FillVolume/pre/water.xyz (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-cube.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-cylinder.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-everywhere.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-nowhere.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-sphere.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Added FillVolumeAction for filling a Shape's volume. - added ...