source: @ 5ab796

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
build-aux bf4b9f   14 years FrederikHeber Moved LinearAlgebra from folder src/ into distinct sub-package. - …
doc 6bdba0   13 years FrederikHeber DISTCHECKFIX: all .dox files are now given as EXTRA_DIST. - otherwise …
LinearAlgebra 3995764   13 years FrederikHeber DISTCHECKFIX: LinearAlgebra CodeChecks testsuite fails due to doubly …
m4 715085   13 years FrederikHeber Simple boost::python test program added. - we have a function greet() …
src f89b45   13 years FrederikHeber Added Reaction CalculateBoundingBoxAction. - calculate bounding box …
tests 5ab796   13 years FrederikHeber Added regression test on whether all options in the python module are …
utils f894fe   13 years FrederikHeber Changed GetSourceMolareMass() and GetSourceBBabs() of boxmaker.py. - …
.gitignore 289 bytes ​ df765f   13 years FrederikHeber gitignore ignores new .autotools of eclipse.
AUTHORS 204 bytes ​ 9cd807   14 years FrederikHeber FIX: Other authors were missing again in AUTHORS (thx Ralf!). - …
bootstrap 419 bytes ​ bf4b9f   14 years FrederikHeber Moved LinearAlgebra from folder src/ into distinct sub-package. - …
ChangeLog 173 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
checkcommits.sh 4.4 KB ​ dcc228   14 years FrederikHeber Added script to check all commits in a given range externally. - i.e. …
configure.ac 8.8 KB ​ bcfb77   13 years FrederikHeber Added correct shebang to boxmaker.py. - also configure fills in @PYTHON@.
COPYING 17.6 KB ​ 8e463e   14 years FrederikHeber FIX: COPYING AND README still had conflict markers (thx Ralf!).
INSTALL 15.2 KB ​ 013a1f1   14 years FrederikHeber config/*, INSTALL and COPYING have not been present in the repo.
libmolecuilder_config.h.in 0 bytes ​ 861874   14 years FrederikHeber libMolecuilderAction is now a shared lib via libtool. This is all …
LinearAlgebra-debug.pc.in 366 bytes ​ 06aedc   14 years FrederikHeber libMolecuilderLinearAlgebra is now a self-contained library fit for …
Makefile.am 479 bytes ​ 3158e6   13 years FrederikHeber FIX: FIX: broken variable docdir for DX_INIT_DOXYGEN.
MoleCuilder.pc.in 424 bytes ​ acbe1b   14 years FrederikHeber All libraries don't have version in name anymore. - we used gained …
NEWS 0 bytes ​ c88cde   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
README 891 bytes ​ 8e463e   14 years FrederikHeber FIX: COPYING AND README still had conflict markers (thx Ralf!).
test_all.sh 4.6 KB ​ 490038   14 years FrederikHeber added --with-valgrind switch to configure script. - if given, we use …
TestRunnerClient.cpp 11.8 KB ​ 88b400   14 years FrederikHeber converted #define's to enums, consts and typedefs [Meyers, "Effective …
TestRunnerClient.h 4.1 KB ​ 861874   14 years FrederikHeber libMolecuilderAction is now a shared lib via libtool. This is all …
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