source: src@ 73f80e

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
../
analyzer.cpp 23.4 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
atom.cpp 10.8 KB ​ 943d02   17 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
bond.cpp 3.9 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
builder.cpp 47.7 KB ​ 73f80e   17 years FrederikHeber new elementsdb-switch and command line options parsing parts moved …
config.cpp 56.2 KB ​ 943d02   17 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
datacreator.cpp 21.0 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
datacreator.hpp 3.3 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.hpp 1.6 KB ​ 7151c4   17 years FrederikHeber added VERSIONSTRING
element.cpp 1.3 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
elements.db 4.4 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
graph.cpp 266 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbondangle.db 144 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbonddistance.db 170 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
helpers.cpp 5.2 KB ​ d3a46d   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
helpers.hpp 2.5 KB ​ 6dea43   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
joiner.cpp 5.1 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Makefile.am 796 bytes ​ d3a46d   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
moleculelist.cpp 32.6 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
molecules.cpp 176.5 KB ​ a16756   17 years FrederikHeber FragmentMolecule(): debug messages removed for ADDHYDROGEN
molecules.hpp 22.5 KB ​ 6dea43   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
orbitals.db 41 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
parser.cpp 23.9 KB ​ 6dea43   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
parser.hpp 3.0 KB ​ 6dea43   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
periodentafel.cpp 8.3 KB ​ cf959d   17 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
valence.db 1.5 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 22.3 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
verbose.cpp 1.7 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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