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Moved ngmx to C++, renamed it to view.
[alexxy/gromacs.git]
/
src
/
2013-09-21
David van der Spoel
Moved ngmx to C++, renamed it to view.
tree
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commitdiff
2013-09-20
Mark Abraham
Remove repeat sfree(state->nosehoover_xi)
tree
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commitdiff
2013-09-20
Teemu Murtola
CMake cleanup.
tree
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commitdiff
2013-09-20
Teemu Murtola
Merge branch 'release-4-6'
tree
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commitdiff
2013-09-19
Teemu Murtola
Uniform code path for writing out console help.
tree
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commitdiff
2013-09-19
Teemu Murtola
Framework for help export from wrapper binary.
tree
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commitdiff
2013-09-18
Mark Abraham
Remove forcefield-scan feature
tree
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commitdiff
2013-09-13
Teemu Murtola
Add option to build a standalone mdrun binary only.
tree
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commitdiff
2013-09-13
Teemu Murtola
Move mdrun into the wrapper binary.
tree
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commitdiff
2013-09-13
Teemu Murtola
Make parse_common_args() not exit.
tree
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commitdiff
2013-09-13
Teemu Murtola
Remove unused -man output formats.
tree
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commitdiff
2013-09-09
Teemu Murtola
Make gmx_ana_pos_t a C++ class.
tree
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commitdiff
2013-09-09
Teemu Murtola
Add some legends to C++ tool output.
tree
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commitdiff
2013-09-08
Teemu Murtola
Remove duplicate .nr members from selection structs.
tree
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commitdiff
2013-09-08
Teemu Murtola
Remove gmx_ana_indexmap_t::bMapStatic.
tree
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commitdiff
2013-09-08
Teemu Murtola
Move gmx_ana_pos_t::g into gmx_ana_indexmap_t.
tree
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commitdiff
2013-09-06
Teemu Murtola
Support for parallel data modules.
tree
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commitdiff
2013-09-05
Teemu Murtola
AbstractAnalysisData module handling into a separate...
tree
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commitdiff
2013-09-01
Teemu Murtola
Merge "Merge branch release-4-6 into master"
tree
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commitdiff
2013-08-30
David van der Spoel
Updated g_cluster
tree
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commitdiff
2013-08-30
Teemu Murtola
Clean-up and improvements in C++ tools.
tree
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commitdiff
2013-08-25
Mark Abraham
Fix detection and suggestion in gmx_cpuid for IBM QPX
tree
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commitdiff
2013-08-25
Berk Hess
introduced nbnxn data structure for bounding boxes
tree
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commitdiff
2013-08-25
Mark Abraham
Consolidated NBNxN SIMD kernel utility routines
tree
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commitdiff
2013-08-25
Mark Abraham
Fix minor wallcycle output issues
tree
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commitdiff
2013-08-25
Mark Abraham
Fixed GMX_DD_DUMP_GRID
tree
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commitdiff
2013-08-24
Teemu Murtola
Fine-tune copyright printing.
tree
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commitdiff
2013-08-24
Teemu Murtola
[RFC] Really uniform startup path for all binaries.
tree
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commitdiff
2013-08-21
Teemu Murtola
Statistics for gmx-distance.
tree
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commitdiff
2013-08-21
Teemu Murtola
Lifetime statistics into gmx-select.
tree
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commitdiff
2013-08-20
Mark Abraham
Remove OpenMM
tree
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commitdiff
2013-08-20
Berk Hess
fixed parallel normal modes with PME
tree
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commitdiff
2013-08-16
Teemu Murtola
Replacement for g_bond and g_dist.
tree
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commitdiff
2013-08-11
Teemu Murtola
Support for multiple analysis data sets in modules.
tree
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commitdiff
2013-08-11
Teemu Murtola
Base support for multiple analysisdata data sets.
tree
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commitdiff
2013-08-10
Teemu Murtola
Remove superfluous selection names from refdata.
tree
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commitdiff
2013-08-10
Teemu Murtola
Add check for unsorted index groups in selections.
tree
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commitdiff
2013-08-09
Teemu Murtola
Treat exceptions better in interactive selections.
tree
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commitdiff
2013-08-05
Teemu Murtola
Add unit tests for index groups in selections.
tree
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commitdiff
2013-08-04
Teemu Murtola
Add unit test coverage for simple selection keywords.
tree
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commitdiff
2013-08-03
Teemu Murtola
File utils to C++.
tree
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commitdiff
2013-08-02
Teemu Murtola
Add an option to disable all asserts for coverage.
tree
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commitdiff
2013-08-02
Michael Shirts
Fixing problem caused by overflow in expanded ensemble.
tree
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commitdiff
2013-08-01
Mark Abraham
Refactored preparation of buffer for NBNxN table loads
tree
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commitdiff
2013-08-01
Carsten Kutzner
Properly finalize MPI on mdrun -version. Fixes #1313
tree
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commitdiff
2013-08-01
Mark Abraham
Fixed example code function name
tree
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commitdiff
2013-07-30
Mark Abraham
Removed unused variables
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commitdiff
2013-07-30
Teemu Murtola
Handle wrapper binary options also for symlinks.
tree
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commitdiff
2013-07-30
Teemu Murtola
Better command-line option handling for tests.
tree
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commitdiff
2013-07-26
Mark Abraham
Merge branch release-4-6 into master
tree
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commitdiff
2013-07-25
Justin Lemkul
Updated dlist.c to recognize more atom names.
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_sparc64_hpc_ace_double: clean up -Wunused...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_double: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_sse2_double: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_double: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_double: clean up -Wunused-paramet...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_sse2_single: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_single: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_single: clean up -Wunused-paramet...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_single: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-25
Mark Abraham
Clarified logic in g_wham
tree
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commitdiff
2013-07-25
Alexey Shvetsov
nonbonded and nb_kernel_c: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-25
Alexey Shvetsov
mdlib: clean up -Wunused-parameter warnings
tree
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commitdiff
2013-07-25
Mark Abraham
Update management of linear algebra libraries
tree
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commitdiff
2013-07-25
Teemu Murtola
Add unit tests for selection position calculation.
tree
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commitdiff
2013-07-24
Teemu Murtola
Fix pthread detection for GMock
tree
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commitdiff
2013-07-24
David van der Spoel
Fixes #1312 uninitialized error in g_enemat.
tree
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commitdiff
2013-07-24
Berk Hess
implemented plain-C SIMD macros for reference
tree
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commitdiff
2013-07-24
Mark Abraham
Removed buggy -seppot output
tree
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commitdiff
2013-07-24
Roland Schulz
Merge "Merge branch release-4-6 into master"
tree
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commitdiff
2013-07-24
Mark Abraham
Merge branch release-4-6 into master
tree
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commitdiff
2013-07-22
Teemu Murtola
Convenience methods for implementing main().
tree
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commitdiff
2013-07-22
Teemu Murtola
Improve program name reporting.
tree
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commitdiff
2013-07-22
Teemu Murtola
Fix Doxygen warnings.
tree
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commitdiff
2013-07-21
Teemu Murtola
Uniform "generated by" information in output files.
tree
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commitdiff
2013-07-21
Teemu Murtola
More files to C++.
tree
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commitdiff
2013-07-20
Teemu Murtola
Options for controlling startup output.
tree
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commitdiff
2013-07-20
Teemu Murtola
Be less verbose with program options.
tree
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commitdiff
2013-07-19
Teemu Murtola
Pre-emptively fix some C++ warnings.
tree
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commitdiff
2013-07-19
Teemu Murtola
Uniform and less verbose startup for all binaries.
tree
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commitdiff
2013-07-19
Teemu Murtola
Extract Doxygen comments within #ifdef __cplusplus.
tree
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commitdiff
2013-07-18
Mark Abraham
Fixed pdb2gmx -vsite hydrogen -o conf.pdb
tree
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commitdiff
2013-07-18
Alexey Shvetsov
linearalgebra and fft: clean up -Wunused-parameter...
tree
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commitdiff
2013-07-18
Alexey Shvetsov
gmxlib: clean up -Wunused-parameter warnings
tree
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commitdiff
2013-07-17
Teemu Murtola
Support for storing multipoint analysis data.
tree
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commitdiff
2013-07-17
David van der Spoel
Added citation to free volume paper.
tree
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commitdiff
2013-07-14
Alexey Shvetsov
gmxpreprocess: clean up -Wunused-parameter warnings
tree
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commitdiff
2013-07-14
Alexey Shvetsov
gmxana: clean up -Wunused-parameter warnings
tree
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commitdiff
2013-07-14
Mark Abraham
Fixed possible dereference of null pointer
tree
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commitdiff
2013-07-11
Mark Abraham
Fixed typos in #include guard #defines
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commitdiff
2013-07-06
Christoph Junghans
more pkg-config fixes
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commitdiff
2013-07-04
Christoph Junghans
Fixed some inconsistencies in pkg-config files
tree
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commitdiff
2013-07-03
Teemu Murtola
Split AnalysisDataStorageFrame into two.
tree
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commitdiff
2013-07-03
Teemu Murtola
Switch remaining main() functions and copyrite.c to...
tree
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commitdiff
2013-07-03
Teemu Murtola
Remove g_highway and vbox.c.
tree
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commitdiff
2013-07-03
Teemu Murtola
Further copyrite.h cleanup.
tree
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commitdiff
2013-07-01
Sander Pronk
Comprehensive hwinfo structure concurrency fix.
tree
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commitdiff
2013-06-30
Teemu Murtola
Script for running uncrustify for modified files.
tree
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commitdiff
2013-06-28
Teemu Murtola
Fix overeager VdW radii change note.
tree
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commitdiff
2013-06-28
Justin Lemkul
Minor tweaks to qm_orca.c
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commitdiff
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