source: @ 6d587e

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
config 013a1f1   14 years FrederikHeber config/*, INSTALL and COPYING have not been present in the repo.
doc b1a39b   14 years FrederikHeber Logo for the TRAC of molecuilder created.
m4 62c3dde   14 years FrederikHeber Added m4 files containing AX_LANG_COMPILER_MS and AM_PATH_CPPUNIT to …
src 7baf4a   14 years Till Crueger Made the molecule::OutputTrajectoriesXYZ() and molecule::OutputXYZ() …
tests 6d587e   14 years FrederikHeber TEST: Removed heptan from Tesselations testsuite due to instability of …
.gitignore 237 bytes ​ e971c4   14 years FrederikHeber Added .gitignore
AUTHORS 39 bytes ​ c88cde   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
autogen.sh 55 bytes ​ c88cde   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
ChangeLog 173 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
configure.ac 3.5 KB ​ c644a5   14 years FrederikHeber test_all.sh now accepts "-j" to allow for parallel compiling, …
COPYING 50.8 KB ​ 013a1f1   14 years FrederikHeber config/*, INSTALL and COPYING have not been present in the repo.
INSTALL 15.2 KB ​ 013a1f1   14 years FrederikHeber config/*, INSTALL and COPYING have not been present in the repo.
Makefile.am 165 bytes ​ 796aa6   14 years Till Crueger Added faster unity build target to makefiles - unity build means a …
NEWS 0 bytes ​ c88cde   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
README 1.8 KB ​ 01a547d   14 years wildenhues Document Boost requirement. * README: Update.
test_all.sh 4.3 KB ​ 04e61a   14 years Till Crueger Fixed a small bug in the valgrinding part of the test script
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