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Merge "Merge release-5-0 into master"
[alexxy/gromacs.git]
/
src
/
2014-06-05
Mark Abraham
Merge "Merge release-5-0 into master"
tree
|
commitdiff
2014-06-03
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-06-03
Mark Abraham
Use RNG correctly for v-rescale thermostat
tree
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commitdiff
2014-06-03
Mark Abraham
Convert repl_ex.c to C++
tree
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commitdiff
2014-06-02
Mark Abraham
Converted md.c to C++
tree
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commitdiff
2014-06-02
Teemu Murtola
Move atomprop.* to topology/
tree
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commitdiff
2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
tree
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commitdiff
2014-05-31
Magnus Lundborg
Fix bug writing TNG output from dump.
tree
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commitdiff
2014-05-31
Magnus Lundborg
Bug fix in the TNG library to improve reading.
tree
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commitdiff
2014-05-31
David van der Spoel
Permit trjconv to read and write velocities with TNG...
tree
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commitdiff
2014-05-31
Teemu Murtola
Move mtop_util.* and topsort.* to topology/
tree
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commitdiff
2014-05-29
Teemu Murtola
Remove more uses of typedefs.h
tree
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commitdiff
2014-05-27
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-05-27
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-05-25
Teemu Murtola
Move general functions out of typedefs.h
tree
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commitdiff
2014-05-25
Teemu Murtola
Remove some typedefs.h dependencies
tree
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commitdiff
2014-05-25
Teemu Murtola
Move types/topology.h to topology/
tree
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commitdiff
2014-05-24
Teemu Murtola
Move types/idef.h to topology/
tree
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commitdiff
2014-05-24
Rossen Apostolov
Allow trjconv to keep some box dimensions unchanged.
tree
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commitdiff
2014-05-24
Teemu Murtola
Move types/atoms.h to topology/
tree
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commitdiff
2014-05-24
Teemu Murtola
Move types/ishift.h to pbcutil/
tree
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commitdiff
2014-05-24
Teemu Murtola
Move invblock.* to topology/
tree
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commitdiff
2014-05-24
Teemu Murtola
Move types/block.h to topology/
tree
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commitdiff
2014-05-24
Teemu Murtola
Move symtab.* to topology/
tree
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commitdiff
2014-05-24
Teemu Murtola
Merge t_symtab into symtab.h
tree
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commitdiff
2014-05-24
Teemu Murtola
Move pbc.* to pbcutil/
tree
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commitdiff
2014-05-24
Mark Abraham
Move tools code to where it is used
tree
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commitdiff
2014-05-22
Roland Schulz
Fix memory issue in solvate
tree
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commitdiff
2014-05-22
Teemu Murtola
Move cinvsqrtdata.c to math/ and remove Fortran remnants
tree
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commitdiff
2014-05-22
Rossen Apostolov
Normal modes don't work currently with virtual sites...
tree
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commitdiff
2014-05-22
Teemu Murtola
Fix static group list indices in selection prompt
tree
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commitdiff
2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
tree
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commitdiff
2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
tree
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commitdiff
2014-05-22
Mark Abraham
Clarified docs for use of mdrun -nstlist
tree
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commitdiff
2014-05-22
Teemu Murtola
Merge t_pbc definition into pbc.h
tree
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commitdiff
2014-05-22
Mark Abraham
Refactor string handling for GPU usage report
tree
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commitdiff
2014-05-21
Teemu Murtola
Move mshift.* to pbcutil/
tree
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commitdiff
2014-05-21
Teemu Murtola
Merge t_graph definition into mshift.h
tree
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commitdiff
2014-05-20
Mark Abraham
Fix copyright years for new code
tree
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commitdiff
2014-05-20
Teemu Murtola
Move rmpbc.* to pbcutil/
tree
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commitdiff
2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
tree
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commitdiff
2014-05-20
Rossen Apostolov
Added a note about using direction-periodic pulling.
tree
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commitdiff
2014-05-20
Rossen Apostolov
Added a note about unsupported Verlet cutoff + Buckingham.
tree
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commitdiff
2014-05-20
Mark Abraham
Add note about correct calling of wallcycle counter
tree
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commitdiff
2014-05-19
Mark Abraham
Convert gmx_detect_hardware.c to C++
tree
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commitdiff
2014-05-18
Mark Abraham
Fix indenting of .tpr parameter dump in mdrun log file
tree
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commitdiff
2014-05-18
Teemu Murtola
Clean up matio.*
tree
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commitdiff
2014-05-18
Teemu Murtola
Move 3dview.* to programs/view/
tree
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commitdiff
2014-05-18
Teemu Murtola
Clean up math/
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commitdiff
2014-05-17
Roland Schulz
Clean-up gmx_eof
tree
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commitdiff
2014-05-17
Teemu Murtola
More elaborate default handling for FileNameOption
tree
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commitdiff
2014-05-17
Teemu Murtola
Unit tests for parse_common_args() file options
tree
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commitdiff
2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
tree
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commitdiff
2014-05-14
Teemu Murtola
Move physics.* to math/units.*
tree
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commitdiff
2014-05-14
Roland Schulz
Merge "Merge release-5-0 into master"
tree
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commitdiff
2014-05-10
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-05-10
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
tree
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commitdiff
2014-05-09
Berk Hess
Minor tweaks to the DD setup
tree
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commitdiff
2014-05-09
Roland Schulz
Fix comparison of array to NULL
tree
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commitdiff
2014-05-09
Roland Schulz
Merge "Merge branch release-4-6 into release-5-0" into...
tree
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commitdiff
2014-05-09
Roland Schulz
Fix OpenMP scope error
tree
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commitdiff
2014-05-09
Roland Schulz
Fix GCC 4.9 warnings
tree
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commitdiff
2014-05-09
Roland Schulz
Fix OpenMP unproteced update bug
tree
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commitdiff
2014-05-09
Roland Schulz
Fix GCC 4.8 warnings
tree
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commitdiff
2014-05-01
Teemu Murtola
Fix incorrect limits in FloatOptionStorage
tree
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commitdiff
2014-04-30
Roland Schulz
Fix usage of gmx_eof
tree
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commitdiff
2014-04-29
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
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commitdiff
2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
tree
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commitdiff
2014-04-29
Justin Lemkul
Made ORCA compile.
tree
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commitdiff
2014-04-28
Teemu Murtola
Move mtxio.* to fileio/
tree
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commitdiff
2014-04-28
Roland Schulz
Reduced usage of typdefs.h
tree
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commitdiff
2014-04-27
Teemu Murtola
Move rvec and friends to math/vectypes.h
tree
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commitdiff
2014-04-27
Teemu Murtola
Move 'real' definition to utility/real.h
tree
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commitdiff
2014-04-27
Roland Schulz
Fix cppcheck 1.64 warnings
tree
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commitdiff
2014-04-24
Magnus Lundborg
More efficient TNG selection group creation
tree
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commitdiff
2014-04-23
Berk Hess
Fixed nbnxn FE list allocation issue
tree
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commitdiff
2014-04-22
Roland Schulz
Fix memory error in asc format IO
tree
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commitdiff
2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
tree
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commitdiff
2014-04-20
Roland Schulz
Move part of macros.h to grompp-impl.h
tree
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commitdiff
2014-04-17
Alexey Shvetsov
Move sfactor.[hc] to gmxana
tree
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commitdiff
2014-04-17
Teemu Murtola
Move vec.h to math/
tree
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commitdiff
2014-04-17
Mark Abraham
Merge "Merge release-5-0 into master"
tree
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commitdiff
2014-04-16
Magnus Lundborg
Fixed bug inverting compression precision.
tree
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commitdiff
2014-04-16
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-04-16
Teemu Murtola
Remove unused minvert.h
tree
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commitdiff
2014-04-16
Roland Schulz
Fix whitespace
tree
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commitdiff
2014-04-16
Teemu Murtola
Fix typo in fatalerror.h
tree
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commitdiff
2014-04-16
Teemu Murtola
Move xvgr.* to fileio/
tree
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commitdiff
2014-04-16
Teemu Murtola
Clean up xvgr.h and viewit.h usage
tree
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commitdiff
2014-04-16
Teemu Murtola
Remove sysstuff.h
tree
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commitdiff
2014-04-16
Teemu Murtola
Remove sysstuff.h includes from headers
tree
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commitdiff
2014-04-16
Teemu Murtola
Refactor gmx_fatal()
tree
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commitdiff
2014-04-14
Roland Schulz
Improve language choice
tree
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commitdiff
2014-04-13
Teemu Murtola
Remove unused shift.h
tree
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commitdiff
2014-04-13
Teemu Murtola
Remove utility -> fileio dependencies
tree
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commitdiff
2014-04-13
Teemu Murtola
Clean up futil.*
tree
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commitdiff
2014-04-10
Mark Abraham
Merge branch 'release-4-6' into release-5-0
tree
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commitdiff
2014-04-10
Teemu Murtola
Clean up and fix issues in doc-check scripts
tree
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commitdiff
2014-04-10
Teemu Murtola
Move part of types/simple.h to utility/
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commitdiff
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