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alexxy/gromacs.git
2015-02-19
Maxim Koltsov
Clean code of C++11 features
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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
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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2014-12-26
Maxim Koltsov
Add support for SelecitonOption and couple more
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2014-12-22
Alexey Shvetsov
Adjust gitattributes
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2014-12-22
Maxim Koltsov
Merge branch 'pygromacs' of git+ssh://biod.pnpi.spb...
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2014-12-22
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls + Verlet scheme
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2014-12-22
Berk Hess
Fix bug FE + GPU + 2/3D domain decomposition
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2014-12-21
Maxim Koltsov
Reenable sip split for all modules except Analysis
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2014-12-21
Maxim Koltsov
Fix years in copyrights
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2014-12-21
Maxim Koltsov
Add possibility to report python exceptions
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2014-12-21
Maxim Koltsov
Add support for defining Options from python
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2014-12-19
Maxim Koltsov
Change commandline runner implementation
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2014-12-18
Teemu Murtola
Rework gmx-solvate to use analysis nbsearch
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2014-12-18
Roland Schulz
Fix CMP0054 cmake 3.1.0 warnings
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2014-12-17
Teemu Murtola
Make 'gmx sasa' calculation thread-safe
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2014-12-17
Teemu Murtola
Remove some backwards-compatibility glue for Jenkins
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2014-12-17
Roland Schulz
Merge "Merge branch 'release-5-0'"
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2014-12-17
Roland Schulz
Fix cppcheck-1.67 warnings
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2014-12-16
Teemu Murtola
Make 'gmx sasa' volume computation translation-invariant
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2014-12-16
Mark Abraham
Move code to prepare for GPU interface rework
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2014-12-15
Mark Abraham
Merge branch 'release-5-0'
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2014-12-15
Roland Schulz
Fix NVML detection on Windows
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2014-12-15
Mark Abraham
Removing iteration + constraints framework
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2014-12-15
Mark Abraham
Version bumps after new release
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2014-12-15
Mark Abraham
Version 5.0.4
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2014-12-15
Mark Abraham
Fix constraints checks in grompp
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2014-12-15
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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2014-12-15
Teemu Murtola
Use new XML format with cppcheck
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2014-12-14
Teemu Murtola
C++ interface for surface area calculation
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2014-12-13
Roland Schulz
Use bitmask for bonded
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2014-12-13
David van der...
Four new quotes from around the world.
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2014-12-13
Mark Abraham
Remove heuristic group-scheme neighbour-list updates
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2014-12-13
Mark Abraham
Fix latent bug in OpenMP initialization
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2014-12-12
Mark Abraham
Add StringFormatter and formatAndJoin to stringutil
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