source: @ 55e1bc

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
utils 97a858   12 years FrederikHeber Added some developer scripts to check on commits and releases.
tests 55e1bc   12 years FrederikHeber FragmentationResultContainer is serializable. - …
src 55e1bc   12 years FrederikHeber FragmentationResultContainer is serializable. - …
m4 503acc1   12 years FrederikHeber MPQCJob and MPQCData now have bool to decide whether to sample …
LinearAlgebra 31021ab   12 years FrederikHeber Optimized Bondgraph detection. - VectorSet::minDistance() now …
doc 5dfeeb   13 years FrederikHeber DISTCHECKFIX: Added forgotten Doxyfile to EXTRA_DIST.
data fae816   12 years FrederikHeber FIX: Water molecule in data/molecules had wrong bond angle.
build-aux bf4b9f   14 years FrederikHeber Moved LinearAlgebra from folder src/ into distinct sub-package. - …
TestRunnerClient.h 4.1 KB ​ 861874   14 years FrederikHeber libMolecuilderAction is now a shared lib via libtool. This is all …
TestRunnerClient.cpp 11.8 KB ​ 88b400   14 years FrederikHeber converted #define's to enums, consts and typedefs [Meyers, "Effective …
test_all.sh 4.6 KB ​ 490038   14 years FrederikHeber added --with-valgrind switch to configure script. - if given, we use …
README 937 bytes ​ d2596b   13 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
NEWS 0 bytes ​ c88cde   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
MoleCuilder.pc.in 424 bytes ​ acbe1b   14 years FrederikHeber All libraries don't have version in name anymore. - we used gained …
Makefile.am 494 bytes ​ d5307b   12 years FrederikHeber DISTFIX: new logo files were not in EXTRA_DIST. - renamed logos.qrc …
LinearAlgebra-debug.pc.in 366 bytes ​ 06aedc   14 years FrederikHeber libMolecuilderLinearAlgebra is now a self-contained library fit for …
libmolecuilder_config.h.in 0 bytes ​ 861874   14 years FrederikHeber libMolecuilderAction is now a shared lib via libtool. This is all …
INSTALL 15.2 KB ​ 013a1f1   14 years FrederikHeber config/*, INSTALL and COPYING have not been present in the repo.
COPYING 17.6 KB ​ 8e463e   14 years FrederikHeber FIX: COPYING AND README still had conflict markers (thx Ralf!).
configure.ac 12.7 KB ​ 503acc1   12 years FrederikHeber MPQCJob and MPQCData now have bool to decide whether to sample …
checkcommits.sh 4.4 KB ​ dcc228   14 years FrederikHeber Added script to check all commits in a given range externally. - i.e. …
ChangeLog 173 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
bootstrap 419 bytes ​ bf4b9f   14 years FrederikHeber Moved LinearAlgebra from folder src/ into distinct sub-package. - …
AUTHORS 204 bytes ​ 9cd807   14 years FrederikHeber FIX: Other authors were missing again in AUTHORS (thx Ralf!). - …
.gitignore 289 bytes ​ df765f   13 years FrederikHeber gitignore ignores new .autotools of eclipse.
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