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../
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unittests
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748fc7
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11 years
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FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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VMGDataMap.hpp
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3.3 KB
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ff347f
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9 years
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FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
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VMGDataFused.hpp
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1.1 KB
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ff347f
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9 years
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FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
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VMGData_printKeyNames.hpp
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2.6 KB
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ff347f
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9 years
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FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
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VMGData.hpp
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2.0 KB
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7debff
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9 years
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FrederikHeber |
VMGData additionally stores absolute residual.
- we check for …
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VMGData.cpp
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2.0 KB
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7debff
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9 years
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FrederikHeber |
VMGData additionally stores absolute residual.
- we check for …
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MPQCDataMap.hpp
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4.4 KB
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5c867e
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12 years
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FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
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MPQCDataFused.hpp
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1.3 KB
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94db13
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9 years
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FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
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MPQCData_printKeyNames.hpp
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2.6 KB
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a3fc46
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12 years
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FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
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MPQCData.hpp
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3.8 KB
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9ff818
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9 years
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FrederikHeber |
MPQCJob and VMGJob contain reached and desired accuracy.
- both set …
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MPQCData.cpp
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3.3 KB
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9ff818
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9 years
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FrederikHeber |
MPQCJob and VMGJob contain reached and desired accuracy.
- both set …
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Makefile.am
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4.4 KB
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3b35e7
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11 years
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FrederikHeber |
Fixes due to update to Ubuntu 14.04.
- subdir-objects is default …
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FragmentationShortRangeResults.hpp
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3.9 KB
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d76d65
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11 years
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FrederikHeber |
FIX: MPQCDataFragmentMap_t can be summed up in …
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FragmentationShortRangeResults.cpp
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5.4 KB
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94db13
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9 years
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FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
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FragmentationResultContainer.hpp
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6.0 KB
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f83e26
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9 years
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FrederikHeber |
FIX: FragmentationResultContainer did not clear cycles on clear().
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FragmentationResultContainer.cpp
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4.4 KB
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f83e26
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9 years
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FrederikHeber |
FIX: FragmentationResultContainer did not clear cycles on clear().
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FragmentationLongRangeResults.hpp
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5.1 KB
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0ba27c9
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9 years
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FrederikHeber |
FragmentationLongRangeResults now takes additional implicit charge …
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FragmentationLongRangeResults.cpp
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13.1 KB
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0ba27c9
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9 years
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FrederikHeber |
FragmentationLongRangeResults now takes additional implicit charge …
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FragmentationChargeDensity.hpp
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1.9 KB
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d76d65
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11 years
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FrederikHeber |
FIX: MPQCDataFragmentMap_t can be summed up in …
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FragmentationChargeDensity.cpp
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3.2 KB
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d76d65
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11 years
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FrederikHeber |
FIX: MPQCDataFragmentMap_t can be summed up in …
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extractJobIds.hpp
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795 bytes
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fbf143
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12 years
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FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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createMatrixNrLookup.hpp
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751 bytes
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e0ae58d
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11 years
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FrederikHeber |
createMatrixNrLookup now requires a ValueMask.
- adapted all …
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createMatrixNrLookup.cpp
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2.5 KB
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e0ae58d
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11 years
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FrederikHeber |
createMatrixNrLookup now requires a ValueMask.
- adapted all …
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