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alexxy/gromacs.git
2013-08-20
Mark Abraham
Remove OpenMM
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2013-08-16
Teemu Murtola
Replacement for g_bond and g_dist.
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2013-08-15
Mark Abraham
Productive afternoon of meetings... more quotes!
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2013-08-11
Teemu Murtola
Support for multiple analysis data sets in modules.
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2013-08-11
Teemu Murtola
Base support for multiple analysisdata data sets.
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2013-08-10
Teemu Murtola
Remove superfluous selection names from refdata.
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2013-08-10
Teemu Murtola
Add check for unsorted index groups in selections.
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2013-08-09
Teemu Murtola
Treat exceptions better in interactive selections.
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2013-08-05
Teemu Murtola
Add unit tests for index groups in selections.
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2013-08-04
Teemu Murtola
Add unit test coverage for simple selection keywords.
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2013-08-03
Teemu Murtola
File utils to C++.
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2013-08-02
Teemu Murtola
Add an option to disable all asserts for coverage.
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2013-08-01
Mark Abraham
Fixed example code function name
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2013-07-30
Mark Abraham
Removed unused variables
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2013-07-30
Teemu Murtola
Handle wrapper binary options also for symlinks.
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2013-07-30
Teemu Murtola
Better command-line option handling for tests.
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2013-07-25
Alexey Shvetsov
nb_kernel_sparc64_hpc_ace_double: clean up -Wunused...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_double: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse2_double: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_double: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_double: clean up -Wunused-paramet...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse2_single: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_single: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_single: clean up -Wunused-paramet...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_single: clean up -Wunused-parameter...
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2013-07-25
Mark Abraham
Clarified logic in g_wham
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2013-07-25
Alexey Shvetsov
nonbonded and nb_kernel_c: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
mdlib: clean up -Wunused-parameter warnings
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2013-07-25
Teemu Murtola
Add unit tests for selection position calculation.
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2013-07-24
Mark Abraham
Add five new quotes
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2013-07-24
Teemu Murtola
Fix pthread detection for GMock
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2013-07-24
Roland Schulz
Merge "Merge branch release-4-6 into master"
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2013-07-24
Mark Abraham
Merge branch release-4-6 into master
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2013-07-22
Teemu Murtola
Convenience methods for implementing main().
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2013-07-22
Teemu Murtola
Improve program name reporting.
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2013-07-22
Teemu Murtola
Fix Doxygen warnings.
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2013-07-21
Teemu Murtola
Uniform "generated by" information in output files.
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2013-07-21
Teemu Murtola
More files to C++.
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2013-07-20
Teemu Murtola
Options for controlling startup output.
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2013-07-20
Teemu Murtola
Be less verbose with program options.
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2013-07-19
Teemu Murtola
Pre-emptively fix some C++ warnings.
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2013-07-19
Teemu Murtola
Uniform and less verbose startup for all binaries.
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2013-07-19
Teemu Murtola
Extract Doxygen comments within #ifdef __cplusplus.
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2013-07-18
Alexey Shvetsov
linearalgebra and fft: clean up -Wunused-parameter...
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2013-07-18
Alexey Shvetsov
gmxlib: clean up -Wunused-parameter warnings
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2013-07-17
Teemu Murtola
Support for storing multipoint analysis data.
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2013-07-17
David van der...
Added citation to free volume paper.
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2013-07-14
Alexey Shvetsov
gmxpreprocess: clean up -Wunused-parameter warnings
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2013-07-14
Alexey Shvetsov
gmxana: clean up -Wunused-parameter warnings
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2013-07-14
Mark Abraham
Fixed possible dereference of null pointer
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2013-07-11
Alexey Shvetsov
Make uncrustify.sh compatible with more recent env
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2013-07-11
Mark Abraham
Fixed typos in #include guard #defines
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2013-07-09
Mark Abraham
Remove orphan CMake file
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2013-07-07
Mark Abraham
Fixed minor admin issues
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2013-07-06
Christoph Junghans
more pkg-config fixes
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2013-07-05
Mark Abraham
Bump version after 4.6.3 release
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2013-07-04
Christoph Junghans
Fixed some inconsistencies in pkg-config files
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2013-07-03
Teemu Murtola
Split AnalysisDataStorageFrame into two.
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2013-07-03
Teemu Murtola
Switch remaining main() functions and copyrite.c to...
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2013-07-03
Teemu Murtola
Remove g_highway and vbox.c.
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2013-07-03
Teemu Murtola
Further copyrite.h cleanup.
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2013-07-01
Mark Abraham
Corrected definition of EEL_USER
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2013-07-01
Sander Pronk
Comprehensive hwinfo structure concurrency fix.
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2013-06-30
Teemu Murtola
Script for running uncrustify for modified files.
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2013-06-28
Teemu Murtola
Fix overeager VdW radii change note.
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2013-06-28
Justin Lemkul
Minor tweaks to qm_orca.c
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2013-06-28
Justin Lemkul
Fixes to config.h.cmakein to set GMX_QMMM_ORCA.
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2013-06-27
Teemu Murtola
More flexible position input for nbsearch routines.
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2013-06-27
Teemu Murtola
C++-ify analysis nbsearch more.
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2013-06-27
Teemu Murtola
Remove C API for analysis neighborhoor search.
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2013-06-27
Teemu Murtola
Better concurrency support for analysis nbsearch.
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2013-06-27
Teemu Murtola
Fix analysis neighborhood search for 2D/screw PBC.
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2013-06-27
Teemu Murtola
Proper C++ API for analysis neighborhood search.
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2013-06-27
Teemu Murtola
Fix some issues found by cppcheck-1.58.
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2013-06-27
Teemu Murtola
More binaries into the wrapper binary.
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2013-06-27
Roland Schulz
Merge branch 'release-4-6' into master
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2013-06-27
Szilard Pall
Adapted clang-AMD-FMA workaround for both C and C++
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2013-06-27
Roland Schulz
Merge branch 'release-4-6' into master
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2013-06-26
Roland Schulz
Remove hack to support old version tpr version 80
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2013-06-26
Carsten Kutzner
Fixed -npstring command line argument in g_tune_pme
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2013-06-25
Mark Abraham
Fixed #include of header for atomics on K-computer
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2013-06-25
Jeff Hammond
Fix declaration that XLC rejected
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2013-06-25
Szilard Pall
added CUDA compiler flags to version header
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2013-06-24
Teemu Murtola
Clean up copyrite.*.
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2013-06-24
Teemu Murtola
Move FFT routines to src/gromacs/fft/.
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2013-06-24
Teemu Murtola
Restructure AnalysisData unit tests.
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2013-06-24
Teemu Murtola
More flexible input data for analysisdata tests.
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2013-06-20
Berk Hess
fixed SD and BD integrator OpenMP performance
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2013-06-20
Michael Shirts
Fixing a problem when dhdl and replex are not multiples
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2013-06-20
Berk Hess
flops table now reports CUDA analytical Ewald
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2013-06-17
Teemu Murtola
Add unit tests for selection index mapping.
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2013-06-17
Teemu Murtola
Uniform initialization for analysisdata tests.
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2013-06-17
Teemu Murtola
Separate topology handling in selection tests.
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2013-06-16
Jeff Hammond
Define both C and C++ compilers in BGQ toolchains;...
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2013-06-16
Jeff Hammond
Use more obvious name of BGQ compiler MPI wrappers
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2013-06-16
Jeff Hammond
fix CMake bug related to TestQPX.c location
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2013-06-16
Jeff Hammond
fixed a typo (unclosed bracket) that cause CMake to...
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2013-06-14
Teemu Murtola
Improve reference data checks against same data.
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2013-06-14
David van der...
New analysis tool to compute the free volume and total...
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2013-06-14
Berk Hess
fixed minor g_bar output issues
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