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Convert checkpoint.c to C++ compilation
[alexxy/gromacs.git]
/
src
/
2014-06-21
Teemu Murtola
Convert checkpoint.c to C++ compilation
tree
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commitdiff
2014-06-19
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-06-19
Magnus Lundborg
Bumped the TNG library to the latest version.
tree
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commitdiff
2014-06-18
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-06-18
Mark Abraham
Made mdrun warn when generic kernels are used
tree
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commitdiff
2014-06-15
Teemu Murtola
Convert gmx_residuetype_t to a non-pointer
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commitdiff
2014-06-13
Roland Schulz
Make nbnxn template and generated files match
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commitdiff
2014-06-12
Rossen Apostolov
Cleanup environment variables.
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commitdiff
2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
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commitdiff
2014-06-12
Erik Lindahl
Always write output from genion
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commitdiff
2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
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commitdiff
2014-06-11
David van der Spoel
Fixes bug where -e and -dt flags did not work anymore.
tree
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commitdiff
2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
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commitdiff
2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
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commitdiff
2014-06-09
Erik Lindahl
Fixed the output format of g_principal
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commitdiff
2014-06-09
Erik Lindahl
Modify single/double EPS to agree with ISO C
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commitdiff
2014-06-07
David van der Spoel
Merge "Merge release-5-0 into master"
tree
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commitdiff
2014-06-07
David van der Spoel
Merge release-5-0 into master
tree
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commitdiff
2014-06-07
Teemu Murtola
Clean up FileNameOptionStorage implementation
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commitdiff
2014-06-07
Teemu Murtola
Improve (Selection|FileName)OptionManager handling
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commitdiff
2014-06-07
Teemu Murtola
Replace all command line parsing with Options
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commitdiff
2014-06-07
Teemu Murtola
Move residuetype handling to its own file.
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commitdiff
2014-06-07
Teemu Murtola
Remove support for "old" index file format
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commitdiff
2014-06-07
Teemu Murtola
Move index.* to topology/
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commitdiff
2014-06-07
Erik Lindahl
Added package version to tng_io CMakelists.txt
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commitdiff
2014-06-06
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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commitdiff
2014-06-05
Mark Abraham
Merge "Merge release-5-0 into master"
tree
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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
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commitdiff
2014-06-03
Mark Abraham
Convert repl_ex.c to C++
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commitdiff
2014-06-02
Mark Abraham
Converted md.c to C++
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commitdiff
2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
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commitdiff
2014-06-02
Teemu Murtola
Move atomprop.* to topology/
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commitdiff
2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
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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.
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commitdiff
2014-05-31
David van der Spoel
Permit trjconv to read and write velocities with TNG...
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commitdiff
2014-05-31
Teemu Murtola
Move mtop_util.* and topsort.* to topology/
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commitdiff
2014-05-29
Teemu Murtola
Remove more uses of typedefs.h
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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
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commitdiff
2014-05-25
Teemu Murtola
Remove some typedefs.h dependencies
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commitdiff
2014-05-25
Teemu Murtola
Move types/topology.h to topology/
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commitdiff
2014-05-24
Teemu Murtola
Move types/idef.h to topology/
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commitdiff
2014-05-24
Rossen Apostolov
Allow trjconv to keep some box dimensions unchanged.
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commitdiff
2014-05-24
Teemu Murtola
Move types/atoms.h to topology/
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commitdiff
2014-05-24
Teemu Murtola
Move types/ishift.h to pbcutil/
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commitdiff
2014-05-24
Teemu Murtola
Move invblock.* to topology/
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commitdiff
2014-05-24
Teemu Murtola
Move types/block.h to topology/
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commitdiff
2014-05-24
Teemu Murtola
Move symtab.* to topology/
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commitdiff
2014-05-24
Teemu Murtola
Merge t_symtab into symtab.h
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commitdiff
2014-05-24
Teemu Murtola
Move pbc.* to pbcutil/
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commitdiff
2014-05-24
Mark Abraham
Move tools code to where it is used
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commitdiff
2014-05-22
Roland Schulz
Fix memory issue in solvate
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commitdiff
2014-05-22
Teemu Murtola
Move cinvsqrtdata.c to math/ and remove Fortran remnants
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commitdiff
2014-05-22
Rossen Apostolov
Normal modes don't work currently with virtual sites...
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commitdiff
2014-05-22
Teemu Murtola
Fix static group list indices in selection prompt
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commitdiff
2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
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commitdiff
2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
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commitdiff
2014-05-22
Mark Abraham
Clarified docs for use of mdrun -nstlist
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commitdiff
2014-05-22
Teemu Murtola
Merge t_pbc definition into pbc.h
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commitdiff
2014-05-22
Mark Abraham
Refactor string handling for GPU usage report
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commitdiff
2014-05-21
Teemu Murtola
Move mshift.* to pbcutil/
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commitdiff
2014-05-21
Teemu Murtola
Merge t_graph definition into mshift.h
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commitdiff
2014-05-20
Mark Abraham
Fix copyright years for new code
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commitdiff
2014-05-20
Teemu Murtola
Move rmpbc.* to pbcutil/
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commitdiff
2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
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commitdiff
2014-05-20
Rossen Apostolov
Added a note about using direction-periodic pulling.
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commitdiff
2014-05-20
Rossen Apostolov
Added a note about unsupported Verlet cutoff + Buckingham.
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commitdiff
2014-05-20
Mark Abraham
Add note about correct calling of wallcycle counter
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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
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commitdiff
2014-05-18
Teemu Murtola
Clean up matio.*
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commitdiff
2014-05-18
Teemu Murtola
Move 3dview.* to programs/view/
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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
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commitdiff
2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
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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
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commitdiff
2014-05-09
Roland Schulz
Fix GCC 4.9 warnings
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commitdiff
2014-05-09
Roland Schulz
Fix OpenMP unproteced update bug
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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.
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commitdiff
2014-04-28
Teemu Murtola
Move mtxio.* to fileio/
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commitdiff
2014-04-28
Roland Schulz
Reduced usage of typdefs.h
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commitdiff
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