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alexxy/gromacs.git
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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2013-06-13
Teemu Murtola
Added ability to use cppcheck from the command line.
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2013-06-13
Mark Abraham
Remove unused variables
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2013-06-12
Teemu Murtola
Better averaging for analysis data modules.
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2013-06-11
Teemu Murtola
Move wman.* to src/gromacs/onlinehelp/.
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2013-06-07
Peter Kasson
Fixes syntax for FAHCORE in CMakeLists.txt.
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2013-06-07
Pedro Lacerda
Add a GMX_NO_CREDITS variable to not show credits
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2013-06-06
Pedro Lacerda
Various fixes for genion
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2013-06-05
Berk Hess
fixed DD internal state corruption with energy minimization
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2013-06-04
Sander Pronk
Fixed inconsistent locality_order array for thread...
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2013-06-04
Sander Pronk
Fixed deadlock on Mac OS X during thread affinity check.
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2013-06-04
Teemu Murtola
Split cmake thread detection into core thread and threa...
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2013-06-03
Berk Hess
fixed deadlock with replica exchange and -maxh
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2013-05-30
Teemu Murtola
Only build base thread support with GMX_THREAD_MPI...
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2013-05-30
Mark Abraham
Merge "Merge branch 'release-4-6'"
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2013-05-30
Mark Abraham
New patch release 4.6.2
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2013-05-30
Szilárd Páll
fix unnecessary switch to polling GPU wait
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2013-05-30
Szilard Pall
fix thread-safety issue in affinity layout detection
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2013-05-30
Szilard Pall
add workaround for clang on AMD with FMA
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2013-05-30
Justin Lemkul
Added GROMOS96 54A7 force field files.
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2013-05-30
Szilard Pall
fix thread offset + stride check
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2013-05-30
Michael Shirts
Fixing the constraint dhdl term in shake
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2013-05-30
David van der...
Fixes #1194 error reading 4.5.5 tpr files with dihres
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2013-05-30
Mark Abraham
Work around for correct treatment of all-vs-all
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2013-05-28
Carsten Kutzner
Fixed calculation of slab buffer size for flexible...
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2013-05-28
Teemu Murtola
Fix an error in selection online help.
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2013-05-28
Carsten Kutzner
Fix for a rare condition in flexible rotation potentials.
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