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alexxy/gromacs.git
2015-02-27
Maxim Koltsov
Fix writeHelp() to support functors
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2015-02-26
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-25
Roland Schulz
C++ conversion for PME spread/gather
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2015-02-25
Mark Abraham
New and reorganized documentation
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2015-02-25
Mark Abraham
Add content to user guide
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2015-02-25
Mark Abraham
Split pme.c into multiple files
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2015-02-25
Mark Abraham
Add mdp-options to user guide
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2015-02-24
Berk Hess
Fixed parallel distribution and thread count reporting
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2015-02-24
Erik Lindahl
Added AVX-512ER SIMD support
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2015-02-24
Erik Lindahl
Add AVX-512F SIMD support
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2015-02-20
Erik Lindahl
Famous quote from Colleen McCullough
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2015-02-20
Erik Lindahl
Added two pop-culture quotes from Andy Warhol.
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2015-02-20
Maxim Koltsov
Fix cppcheck warning about initialization in cmdlinerun...
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2015-02-19
Maxim Koltsov
Merge branch 'pygromacs' of git+ssh://biod.pnpi.spb...
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2015-02-19
Maxim Koltsov
Add virtual destructor to ModuleFactoryFunctor
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2015-02-19
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-19
Maxim Koltsov
Clean code of C++11 features
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2015-02-18
Mark Abraham
Reenable SIMD for R-B dihedrals
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2015-02-13
Mark Abraham
Fix mdrun-only build
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2015-02-13
Teemu Murtola
Replace more [BR] with rst bullet lists
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2015-02-13
Teemu Murtola
Replace some [BR] in help texts with rst literals
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2015-02-13
Teemu Murtola
Move flow chart from old-html to Sphinx
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2015-02-13
Teemu Murtola
Make (most) HTML links to file formats work again
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2015-02-13
Teemu Murtola
Convert file format descriptions to rst
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2015-02-13
Teemu Murtola
Generate man pages through Sphinx
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2015-02-13
Teemu Murtola
Replace tool HTML help with Sphinx-generated docs
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2015-02-13
Mark Abraham
Implemented documentation with sphinx
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2015-02-12
Roland Schulz
Merge release-5-0 into master
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2015-02-12
Vedran Miletić
Fix removal of symlinks created during installation
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2015-02-12
Roland Schulz
Merge release-4-6 into release-5-0
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2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
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2015-02-10
Roland Schulz
Don't set CFLAGS for Phi in toolchain
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2015-02-10
Roland Schulz
Work-around for ICC 15 on Phi
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2015-02-09
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-07
Roland Schulz
Make FindBoost quite
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2015-02-07
Maxim Koltsov
Basic support for multi-valued options
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2015-02-07
Maxim Koltsov
Add a desctructor for PyOptionsHolder
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2015-02-07
Teemu Murtola
Support more complex fixed position selections
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2015-02-06
Berk Hess
Re-enabled SIMD for angles and dihedrals
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2015-02-04
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-04
Mark Abraham
Implement user guide
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2015-02-04
Maxim Koltsov
Add FileNameOption with all related support
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2015-02-04
Maxim Koltsov
String improvements
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2015-02-04
Berk Hess
Correct CUDA kernel energy flag
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2015-02-04
Maxim Koltsov
Return string instead of bytes for topology name
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2015-02-03
Maxim Koltsov
Set %DefaultEncoding, now python code can use str
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2015-02-03
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-03
Alexey Shvetsov
NPY_INT should be used instead of NPY_LONG
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2015-02-02
Mark Abraham
Merge branch release-5-0
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2015-02-02
Mark Abraham
Avoid near-silent generation of zero energies
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2015-02-02
Roland Schulz
Fix FP exception in FE
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2015-02-02
Mark Abraham
Fix use of simd.h
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2015-01-29
Teemu Murtola
Add input file options that accept missing files
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2015-01-29
John Baxter
Removes some unnecessary ternary conditionals
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2015-01-27
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-01-27
Roland Schulz
Workaround for MemorySanitizer
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2015-01-27
Roland Schulz
Fix unitlized memory read in checkpoint
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2015-01-24
Teemu Murtola
Remove old selection parser error handling code
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2015-01-24
Teemu Murtola
Improve selection error messages (use exceptions)
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2015-01-23
John Baxter
Cleans up steepest descent initial potential hack
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2015-01-23
Mark Abraham
Change some listed-forces headers to be library-only
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2015-01-23
Teemu Murtola
Ignore test-only dependency cycles
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2015-01-23
Mark Abraham
Update FindCUDA work-around
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2015-01-22
John Baxter
Changed "struct swap" to "struct t_swap"
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2015-01-21
Berk Hess
Corrected RDTSCP warning text
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2015-01-20
Teemu Murtola
Make data file path search more reusable
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2015-01-20
Mark Abraham
Removed gmx_header_config.h
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2015-01-20
Teemu Murtola
Convert forcefield search to C++
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2015-01-19
Erik Lindahl
Added two quotes from Julie Bernauer habilitation
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2015-01-19
James Barnett
Add tip4pew parameters to oplsaa.ff
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2015-01-19
Teemu Murtola
Remove AnalysisNeighborhood::setUseBoundingBox()
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2015-01-17
Teemu Murtola
Merge "Merge branch release-5-0"
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2015-01-16
Mark Abraham
Fix BlueGene/Q build with recent CMake
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2015-01-16
Szilard Pall
Improve and clarify mdrun behavior with nsteps<0
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2015-01-15
Mark Abraham
Merge branch release-5-0
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2015-01-15
Berk Hess
Fix allocation issue with VV integrator
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2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
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2015-01-14
Mark Abraham
Refactor OpenMP initialization
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2015-01-14
Mark Abraham
Remove temporary symlinks from pre-5.0 tool names
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2015-01-09
Mark Abraham
Remove mdrun -testverlet
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2015-01-08
Teemu Murtola
Refactor logic for finding share/top/ files
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2015-01-08
Mark Abraham
Handle ivec* correctly in DD error message
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2015-01-08
Mark Abraham
Fix floating-point exception
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2015-01-08
Teemu Murtola
Closed some .xvg files that were being left open
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2015-01-08
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-01-07
Teemu Murtola
Custom program context for unit tests
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2015-01-07
Teemu Murtola
Split unit test init from testoptions.cpp
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2015-01-06
Teemu Murtola
Use analysis nbsearch for surface area calculation
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2015-01-06
Teemu Murtola
Use xvgrclose() for files opened with xvgropen()
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2015-01-05
Teemu Murtola
Support subset of rvec array as input for analysis...
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2015-01-05
Teemu Murtola
Minimal C++ replacement for rvec
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2015-01-05
Teemu Murtola
Clarify GMX_MPI management
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2015-01-05
Roland Schulz
Enable fp-exceptions
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2015-01-03
Teemu Murtola
Minor selection clarifications
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2015-01-03
Teemu Murtola
Fix crash with 'z of ...' within an expression
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2015-01-02
Teemu Murtola
Update copyright year in copyrite.cpp
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2014-12-28
Teemu Murtola
Convert gmx-insert-molecules into proper C++ module
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2014-12-28
Teemu Murtola
Add helper for generic C++ command-line modules
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2014-12-26
Maxim Koltsov
Implement members of Selection
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2014-12-26
Maxim Koltsov
Merge branch 'pygromacs' of git+ssh://biod.pnpi.spb...
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