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alexxy/gromacs.git
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
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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2015-01-07
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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2014-12-18
Teemu Murtola
Rework gmx-solvate to use analysis nbsearch
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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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2014-12-11
Teemu Murtola
Convert gmx rdf to the C++ framework
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2014-12-11
Mark Abraham
Merge release-4-6 into release-5-0
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2014-12-11
Berk Hess
Added grompp error for pulling to negative distance
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2014-12-10
Szilard Pall
Fix nstep command line override print
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2014-12-10
Teemu Murtola
Fix misc. analysis neighborhood search issues
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2014-12-09
Teemu Murtola
Track locations for selection parsing products
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2014-12-09
Berk Hess
Fix recent bug with trilinic 1D DD
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2014-12-09
Mark Abraham
Version bumps after new release
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2014-12-09
Mark Abraham
Version 5.0.3
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2014-12-09
Carsten Kutzner
Make tune_pme understand the "-nsteps" option. Fixes...
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2014-12-08
Mark Abraham
Merge "Merge release-5-0 into master"
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2014-12-08
Teemu Murtola
Rectangular grid for analysis nbsearch
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2014-12-08
Berk Hess
Fixed pull coord init with rate!=0, t_start!=0
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2014-12-08
Mark Abraham
Fix group-scheme bug with changing LJ parameters in FE
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2014-12-08
Berk Hess
Added PBC note to comm-mode=angular warning
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2014-12-08
Carsten Kutzner
Fixed a typo in the manual.
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2014-12-08
Mark Abraham
Add basic GPU support for gmx tune-pme
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2014-12-07
Roland Schulz
Merge release-5-0 into master
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2014-12-06
Teemu Murtola
Simplify analysisdata parallelism model
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2014-12-05
Jiri Kraus
Add optional NVIDIA Management Library (NVML) Integration
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2014-12-05
Mark Abraham
Clean up non-PME part of ewald module
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2014-12-05
Mark Abraham
Make mdrun print the list of compatible GPUs
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2014-12-05
Mark Abraham
Move threading support into listed-forces module
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2014-12-05
Mark Abraham
Created do_force_listed and moved code to the module
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2014-12-05
Berk Hess
Make domdec a proper module
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2014-12-05
Berk Hess
Clarified grompp pull error messages
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2014-12-05
Teemu Murtola
Improve selection parsing error reporting
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2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
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2014-12-05
Teemu Murtola
Non-periodic nbsearch with grid based on bounding box
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2014-12-04
Teemu Murtola
Move/add uncrustify documentation to dev manual
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2014-12-02
Teemu Murtola
Add 'gmx pairdist' tool as partial g_mindist replacement
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2014-12-02
Teemu Murtola
Analysis grid nbsearch for more cases
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2014-12-01
Berk Hess
Added warning for unnecessary soft-core
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2014-11-29
Teemu Murtola
Basic support for 'z of ...' selections
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2014-11-29
Szilárd Páll
Add kernel and compiler suport for CC 3.7 devices
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2014-11-29
Christian Wennberg
Fixed typo in amber99sb-ildn force field
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2014-11-28
Teemu Murtola
Clarify memory management for selection values
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2014-11-28
Teemu Murtola
Helper function for grouping selection positions
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2014-11-28
David van der...
Fixes recently introduced bug in gmx analyze.
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2014-11-27
Mark Abraham
Convert remaining callers of do_force to C++
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2014-11-27
Mark Abraham
Remove use of interaction_mask_indices on BG/Q
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2014-11-27
Mark Abraham
Merge branch release-4-6 into release-5-0
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2014-11-27
Teemu Murtola
Clean up gmx solvate
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2014-11-27
Teemu Murtola
Port gmx-solvate tests to use CommandLineTestBase
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2014-11-27
Mark Abraham
Merge "Merge release-5-0 into master"
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2014-11-27
Teemu Murtola
More control over file backups
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2014-11-27
Teemu Murtola
Further insert-molecules cleanup
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2014-11-26
Christoph Junghans
Merge release-5-0 into master
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2014-11-26
Roland Schulz
Fix clang with boost 1.46.1 and 1.47
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2014-11-26
Teemu Murtola
Convert surface area calculation to C++
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2014-11-26
Teemu Murtola
Add some unit tests for surface area calculation
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2014-11-26
Mark Abraham
Fix trjconv modifying fr.time unnecessarily
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2014-11-26
Ake Sandgren
Fix problem with mixed affinity mask on different nodes.
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2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
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2014-11-26
Roland Schulz
Merge release-5-0 into master
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2014-11-26
Mark Abraham
Move code to domdec module folder
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2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
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2014-11-24
Berk Hess
Avoid NaN in rlist buffer calculation
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2014-11-24
Magnus Lundborg
When writing TNG the input must contain molecule data.
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2014-11-24
David van der...
Added warnings for ewald-geometry and surface-epsilon
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