../
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Parameters
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748fc7
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10 years
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FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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pugixml
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d2596b
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13 years
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FrederikHeber |
Added XmlParser for parsing configurations for ScaFaCoS generic test …
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unittests
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748fc7
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10 years
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FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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ChangeTracker.cpp
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2.2 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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ChangeTracker.hpp
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850 bytes
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fa437c
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12 years
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ankele |
made ChangeTracker::hasChanged() public
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ConfigFileBuffer.cpp
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7.6 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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ConfigFileBuffer.hpp
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1.1 KB
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41a467
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13 years
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FrederikHeber |
LARGE: config class is now just a tiny container.
- this was …
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Exceptions.hpp
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919 bytes
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1f3b2a
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12 years
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FrederikHeber |
FIX: double inclusion prevention of Parser/exceptions corrected.
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FormatParser.hpp
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2.5 KB
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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FormatParser_common.cpp
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4.9 KB
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3b75c2
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12 years
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FrederikHeber |
FIX: FormatParserStorage now first deletes the parser, that flushes …
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FormatParser_common.hpp
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2.0 KB
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c0e28c
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13 years
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FrederikHeber |
FIX: One could not load another pdb file due to local ids messing up.
…
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FormatParser_Parameters.cpp
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7.0 KB
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6440c6
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12 years
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FrederikHeber |
Reworked inheritance graph of Parameter and Value.
- Value now takes …
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FormatParser_Parameters.hpp
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1.4 KB
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6440c6
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12 years
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FrederikHeber |
Reworked inheritance graph of Parameter and Value.
- Value now takes …
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FormatParser_specializations_header.hpp
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859 bytes
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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FormatParserInterface.hpp
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1.1 KB
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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FormatParserStorage.cpp
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12.0 KB
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3b75c2
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12 years
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FrederikHeber |
FIX: FormatParserStorage now first deletes the parser, that flushes …
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FormatParserStorage.hpp
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3.6 KB
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59ec04
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12 years
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ankele |
FormatParserStorage::isAbleToSave() added
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FormatParserTrait.hpp
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1.1 KB
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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FormatParserTrait_specializations_header.hpp
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883 bytes
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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Makefile.am
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4.9 KB
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214240
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12 years
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FrederikHeber |
FIX: Most of the includedirs were wrongly set.
- each just needs to …
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MpqcParser.cpp
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17.5 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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MpqcParser.hpp
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1.5 KB
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03a589
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13 years
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FrederikHeber |
Removed lots of remnant output functions in atom and molecule that are …
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MpqcParser_Parameters.cpp
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5.7 KB
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a2f5e5
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12 years
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FrederikHeber |
FIX: Cleaned up includes in Psi3Parser_Parameters.
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MpqcParser_Parameters.hpp
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4.0 KB
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cf1d82
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12 years
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FrederikHeber |
Parameter now contains Value, not inherits.
- added several function …
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MpqcParser_Parameters_initBasis.cpp
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73.9 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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ParserTypes.cpp
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1.3 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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ParserTypes.def
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255 bytes
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d2596b
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13 years
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FrederikHeber |
Added XmlParser for parsing configurations for ScaFaCoS generic test …
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ParserTypes.hpp
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1.4 KB
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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ParserTypes.undef
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46 bytes
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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PcpParser.cpp
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36.7 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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PcpParser.hpp
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3.7 KB
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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PcpParser_helper.cpp
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30.0 KB
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76096d
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11 years
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FrederikHeber |
FIX: Several fixes found through CppCheck.
- strncpy does not always …
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PcpParser_helper.hpp
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931 bytes
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41a467
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13 years
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FrederikHeber |
LARGE: config class is now just a tiny container.
- this was …
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PdbAtomInfoContainer.cpp
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7.3 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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PdbAtomInfoContainer.hpp
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2.6 KB
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765f16
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13 years
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FrederikHeber |
Huge Refactoring of FormatParserStorage and all FormatParser's.
…
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PdbKey.hpp
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564 bytes
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3e383d
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14 years
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FrederikHeber |
Removed PdbKey::timestep from PdbAtomInfoContainer as …
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PdbParser.cpp
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34.1 KB
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910a5d
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10 years
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FrederikHeber |
atom::father is now accessible through getter and setter only.
- this …
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PdbParser.hpp
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2.9 KB
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105b72
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12 years
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FrederikHeber |
FIX: PdbParser skipped when coordinate exceeded 9999.999.
- the …
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Psi3Parser.cpp
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11.7 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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Psi3Parser.hpp
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1.9 KB
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a2f5e5
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12 years
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FrederikHeber |
FIX: Cleaned up includes in Psi3Parser_Parameters.
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Psi3Parser_Parameters.cpp
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7.6 KB
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a2f5e5
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12 years
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FrederikHeber |
FIX: Cleaned up includes in Psi3Parser_Parameters.
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Psi3Parser_Parameters.hpp
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6.8 KB
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a2f5e5
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12 years
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FrederikHeber |
FIX: Cleaned up includes in Psi3Parser_Parameters.
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TremoloAtomInfoContainer.cpp
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5.0 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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TremoloAtomInfoContainer.hpp
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1.1 KB
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305e7e
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14 years
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FrederikHeber |
FIX: Type is actually spelled type with TREMOLO.
- corrected in …
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TremoloKey.hpp
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599 bytes
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305e7e
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14 years
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FrederikHeber |
FIX: Type is actually spelled type with TREMOLO.
- corrected in …
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TremoloParser.cpp
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34.0 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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TremoloParser.hpp
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4.5 KB
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05e2ed
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12 years
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FrederikHeber |
FIX: TremoloParser did not load/save imprData or torsion correctly.
- …
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TremoloParser_ElementKeys.cpp
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5.4 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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TremoloParser_ElementKeys.hpp
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723 bytes
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d9005c1
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13 years
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FrederikHeber |
Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
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XmlParser.cpp
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12.7 KB
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4b10fd
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11 years
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FrederikHeber |
XmlParser::load() now gives each different charge a different element. …
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XmlParser.hpp
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3.6 KB
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856d05
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12 years
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FrederikHeber |
MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls.
- …
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XyzParser.cpp
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7.0 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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XyzParser.hpp
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1.1 KB
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d5b90b
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12 years
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FrederikHeber |
FIX: XyzParser had lacking precision beyond coordinates of 100000.
- …
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