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Densityfitting write int64_t indices instead of gmx::index
2019-09-11 Christian BlauDensityfitting write int64_t indices instead of gmx...
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2019-09-10 Christian BlauUse the current mass instead of massA in density fitting...
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2019-09-10 Christian BlauAccount for reference density origin shift in pbc correction
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2019-09-09 Christian BlauRelative entropy as density similarity measure
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2019-09-09 Christian BlauAdd option to normalize densities prior to density...
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2019-09-09 Christian BlauAdding every N-steps option to densityfitting
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2019-09-06 Christian BlauAdding energy output field for density fitting
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2019-09-06 Christian BlauPeriodic boundary correction for density fitting
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2019-09-05 Christian BlauAdd reference density file option to densityfitting
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2019-09-04 Christian BlauFix double overload in LocalAtomSet code when gmx:...
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2019-09-04 Christian BlauRead mrc file using file name
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2019-09-01 Christian BlauAdd checkpointing for MdModules
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2019-08-30 Christian BlauConstructing local atom sets for density fitting
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2019-08-30 Christian BlauLocalAtomSet construction with vectors of gmx::index
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2019-08-30 Christian BlauImplementing the density fitting force provider
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2019-08-27 Christian BlauAdd density fitting parameters
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2019-08-27 Christian BlauAccess to GaussTransform3D data
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2019-08-27 Christian BlauAdd index group option to density fitting
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2019-08-26 Christian BlauActivation of density fitting and move of module notifications
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2019-08-25 Christian BlauIndex groups for MdModules from grompp
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2019-08-17 Christian BlauFix segfault with old tprs processing internal parameters
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2019-08-15 Christian BlauMove densityfitting options and output into seperate...
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2019-08-14 Christian BlauInfo class to name and generate the densityfitting...
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2019-08-14 Christian BlauInternal parameter storage for IMDModules
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2019-08-08 Christian BlauHarmonize mrc density format extents with rest of code.
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2019-08-08 Christian BlauProvide callbacks/notifications for MDModules
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2019-07-26 Christian BlauFix failing check-source target on python3.6
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2019-07-24 Christian BlauFix HTML source documenation error caused by GaussTransform3D
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2019-06-28 Christian BlauAdd copy and move operations to density similarity
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2019-06-28 Christian BlauAdd class to look up density fitting amplitudes
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2019-06-20 Christian BlauAdd coordinate scaling class and extend TranslateAndScale
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2019-06-20 Christian BlauAllow non-uniform Gaussians
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2019-06-20 Christian BlauAdd BasicVector scaling, max, min and toIvec
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2019-06-18 Christian BlauMrc format header to lattice coordinate transform
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2019-06-18 Christian BlauDensity similarity measure and gradient
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2019-04-27 Christian Blaumrc density map reading/writing
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2019-04-27 Christian BlauThree dimensional coordiante transformation.
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2019-04-25 Christian Blaudensity fitting forces
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2019-04-22 Christian BlauThree dimensional gauss transform
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2019-04-22 Christian BlauOne dimensional Gaussian function on lattice.
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2019-04-05 Christian Blaudensityfitting - MDModule declaration
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2019-03-22 Christian Blaudensityfitting - serializer for mrc header data.
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2019-03-19 Christian Blaudensityfitting - density file format (mrc) header.
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2019-02-12 Christian Blau3x3 matrices
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2019-02-11 Christian Blauview on MultiDimArray
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2019-02-07 Christian Blaumdspan - add bracket operator slicing
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2019-02-04 Christian Blaumdspan - free begin and end functions
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2019-02-04 Christian Blaumultidimensional array - bugfix swap
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2019-01-24 Christian BlauRemove extra semicolons causing clang warnings.
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2019-01-23 Christian BlauMultidimensional data in canonical layout.
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2018-12-26 Christian Blaumdspan - basic_mdspan and mdspan declaration
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2018-12-20 Christian Blaumdspan - basic accessor policy
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2018-12-20 Christian Blaumdspan - mapping for right layout
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2018-12-04 Christian Blaumdspan - extents of multidimensional arrays.
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2018-11-22 Christian Blaumdspan - basic infrastructure
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2018-08-30 Christian BlauConvert essential dynamics C-structs to C++ pt1.
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2018-08-30 Christian BlauStore essential dynamics parameters as vectors instead...
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2018-08-21 Christian BlauAdd test for structural similarity measures rmsd and...
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2018-08-09 Christian BlauRemove Debug Helpers from Essential Dynamics code.
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2018-08-08 Christian BlauLocal atom sets in rotational pulling.
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2018-08-08 Christian BlauEssential dynamics functions use const-ref for input...
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2018-08-08 Christian BlauSplit essential dynamics eigenvector reading.
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2018-08-08 Christian BlauMake essential dynamics a C++ type.
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2018-08-07 Christian BlauLocal atom sets in compEL / ion swapping code.
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2018-08-04 Christian BlauSplit essential dynamics reading routine
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2018-07-17 Christian BlauLocal atom set handling during simulations.
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2018-07-16 Christian BlauAdd LocalAtomSet for handling atom indices.
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The ultimate molecular dynamics simulation package