source: src/Parser@ 70f2a1

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Name Size Rev Age Author Last Change
../
Parameters 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
pugixml 33a694   8 years frederik.heber Updated pugixml in ThirdParty/vmg and src from 1.0 to 1.8. - this …
unittests cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
ChangeTracker.cpp 2.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ChangeTracker.hpp 850 bytes ​ fa437c   12 years ankele made ChangeTracker::hasChanged() public
ConfigFileBuffer.cpp 7.6 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ConfigFileBuffer.hpp 1.1 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
Exceptions.hpp 919 bytes ​ 1f3b2a   12 years FrederikHeber FIX: double inclusion prevention of Parser/exceptions corrected.
FormatParser.hpp 2.5 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
FormatParser_common.cpp 6.0 KB ​ 0e894a   7 years frederik.heber Extracted getMinMaxTrajectories() into FormatParser_common.
FormatParser_common.hpp 2.1 KB ​ 0e894a   7 years frederik.heber Extracted getMinMaxTrajectories() into FormatParser_common.
FormatParser_Parameters.cpp 7.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
FormatParser_Parameters.hpp 1.4 KB ​ 6440c6   12 years FrederikHeber Reworked inheritance graph of Parameter and Value. - Value now takes …
FormatParser_specializations_header.hpp 859 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserInterface.hpp 1.1 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
FormatParserStorage.cpp 12.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
FormatParserStorage.hpp 3.6 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
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 4.3 KB ​ fed1ae   8 years FrederikHeber FIX: Removed Parameters' headers from libmolecuilderparser's. - this …
MpqcParser.cpp 18.0 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MpqcParser.hpp 1.5 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
MpqcParser_Parameters.cpp 6.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MpqcParser_Parameters.hpp 4.4 KB ​ e3c4c5   9 years FrederikHeber MpqcParser additionally allows to save optimization jobs. - this is …
MpqcParser_Parameters_initBasis.cpp 73.9 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ParserTypes.cpp 1.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ParserTypes.def 255 bytes ​ d2596b   13 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
ParserTypes.hpp 1.5 KB ​ aa91de0   8 years frederik.heber FIX: size_t definition missing and other fixes. - cstddef defines …
ParserTypes.undef 46 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser.cpp 36.6 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
PcpParser.hpp 3.8 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
PcpParser_helper.cpp 30.0 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
PcpParser_helper.hpp 931 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
PdbAtomInfoContainer.cpp 7.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 34.3 KB ​ 0e894a   7 years frederik.heber Extracted getMinMaxTrajectories() into FormatParser_common.
PdbParser.hpp 2.9 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
Psi3Parser.cpp 11.5 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Psi3Parser.hpp 1.9 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
Psi3Parser_Parameters.cpp 7.6 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Psi3Parser_Parameters.hpp 6.8 KB ​ a2f5e5   12 years FrederikHeber FIX: Cleaned up includes in Psi3Parser_Parameters.
TremoloAtomInfoContainer.cpp 5.0 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 39.5 KB ​ 33af20   7 years frederik.heber TremoloParser::save() now supports multiple time steps. - TESTS: …
TremoloParser.hpp 4.3 KB ​ 33af20   7 years frederik.heber TremoloParser::save() now supports multiple time steps. - TESTS: …
XmlParser.cpp 12.5 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
XmlParser.hpp 3.6 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
XyzParser.cpp 6.2 KB ​ 0e894a   7 years frederik.heber Extracted getMinMaxTrajectories() into FormatParser_common.
XyzParser.hpp 1.1 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
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