source: src/Parser@ 936a02

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
../
Parameters 89a67f   13 years FrederikHeber Added StringParameter as ContinuousParameter<string> as string do not …
unittests d640ea   13 years FrederikHeber Implemented Psi3Parser::save(). - also we now have working unit test …
ChangeTracker.cpp 1.4 KB ​ c2808e   13 years FrederikHeber FormatParser< xyz >::save() now uses numeric_limits<size_t>.
ChangeTracker.hpp 861 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ConfigFileBuffer.cpp 6.9 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
ConfigFileBuffer.hpp 1.1 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
FormatParser.hpp 2.5 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParser_common.cpp 2.7 KB ​ 091838   13 years FrederikHeber FormatParserStorage now explicitly needs to know which formats to …
FormatParser_common.hpp 1.4 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParser_Parameters.cpp 6.4 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
FormatParser_Parameters.hpp 1.4 KB ​ 7f570c   13 years FrederikHeber Moved operator<<() and operator>>() from Mpqc/Psi3Parser_Parameters …
FormatParser_specializations_header.hpp 859 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserInterface.hpp 1.1 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserStorage.cpp 10.0 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
FormatParserStorage.hpp 3.4 KB ​ babcc1   13 years FrederikHeber MoleculeListClass::OutputConfigForListOfFragments() now uses …
FormatParserTrait.hpp 1.1 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserTrait_specializations_header.hpp 883 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
Makefile.am 4.6 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
MpqcParser.cpp 14.6 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
MpqcParser.hpp 1.4 KB ​ ee50c1   13 years FrederikHeber Complete rewrite of MpqcParser_Parameters to incorporate new …
MpqcParser_Parameters.cpp 5.4 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
MpqcParser_Parameters.hpp 3.9 KB ​ 7f570c   13 years FrederikHeber Moved operator<<() and operator>>() from Mpqc/Psi3Parser_Parameters …
MpqcParser_Parameters_initBasis.cpp 73.2 KB ​ 44fce5   14 years FrederikHeber Extended MpqcParser_Parameters, can set and get all values. - new …
ParserTypes.cpp 665 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserTypes.def 250 bytes ​ 1bef07   13 years FrederikHeber Added first working version of a Psi3Parser. - is so far mostly …
ParserTypes.hpp 1.4 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserTypes.undef 46 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser.cpp 36.0 KB ​ ab26c3   13 years FrederikHeber Moved ThermoStatContainer to folder src/Thermostats.
PcpParser.hpp 3.7 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser_helper.cpp 29.2 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
PcpParser_helper.hpp 931 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
PdbAtomInfoContainer.cpp 6.7 KB ​ 3e383d   14 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbAtomInfoContainer.hpp 2.6 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PdbKey.hpp 564 bytes ​ 3e383d   14 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbParser.cpp 34.0 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
PdbParser.hpp 3.0 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
Psi3Parser.cpp 10.0 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
Psi3Parser.hpp 1.4 KB ​ 1bef07   13 years FrederikHeber Added first working version of a Psi3Parser. - is so far mostly …
Psi3Parser_Parameters.cpp 8.0 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
Psi3Parser_Parameters.hpp 7.1 KB ​ c17091   13 years FrederikHeber Added convenience function Psi3Parser_Parameters::getReferenceName().
TremoloAtomInfoContainer.cpp 4.4 KB ​ 305e7e   14 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloAtomInfoContainer.hpp 1.1 KB ​ 305e7e   14 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloKey.hpp 599 bytes ​ 305e7e   14 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloParser.cpp 25.4 KB ​ 47d041   13 years FrederikHeber HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
TremoloParser.hpp 2.9 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
XyzParser.cpp 5.8 KB ​ c2808e   13 years FrederikHeber FormatParser< xyz >::save() now uses numeric_limits<size_t>.
XyzParser.hpp 1.1 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
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