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alexxy/gromacs.git
2016-12-12
Teemu Murtola
Merge branch release-2016
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2016-12-10
Teemu Murtola
Minor CMake cleanup & modernization
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2016-12-10
Teemu Murtola
Build scripts for improved release workflow
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2016-12-09
Mark Abraham
Fix logic of TRR reading
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2016-12-09
Mark Abraham
Remove nxframe from t_trxstatus
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2016-12-09
Szilárd Páll
Turn off hwloc support when static lib found
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2016-12-08
Teemu Murtola
Fix and clean up handling of some linking
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2016-12-08
Berk Hess
Made mdrun -pforce terminate with non-finite forces
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2016-12-08
Teemu Murtola
Fix possible memory error with long selections
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2016-12-08
Mark Abraham
Consolidate files supporting TNG file I/O
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2016-12-07
Mark Abraham
Merge branch release-2016
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2016-12-07
David van der...
Couple of new quotes
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2016-12-07
Teemu Murtola
Fix use of position variables with plus/merge
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2016-12-07
Mark Abraham
Fix memory handling in gmx dump of TNG files
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2016-12-05
Aleksei Iupinov
Stop including parallel_3dfft.h in headers
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2016-12-05
Mark Abraham
Remove undue narrowing of integer in TNG reading
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2016-12-01
Mark Abraham
Add INSTALL-dev to aid people doing unusual builds
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2016-12-01
Aleksei Iupinov
Move GPU assignment functions into a separate file
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2016-12-01
Mark Abraham
Fix minor trjconv bug
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2016-11-29
Teemu Murtola
Additional selection help
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2016-11-24
Berk Hess
Change spline moduli calculation to double
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2016-11-23
Berk Hess
Convert energyhistory_t to use std::vector
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2016-11-23
Berk Hess
Use templating in checkpoint.cpp
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2016-11-23
Mark Abraham
Stop including tng_io_fwd.h
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2016-11-21
Aleksei Iupinov
Move hardcoded PME grid indexing constants into header
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2016-11-18
David van der...
Added first tests of bonded force functions.
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2016-11-16
Mark Abraham
Enhanced ArrayRef
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2016-11-16
Mark Abraham
Created paddedvector.h
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2016-11-16
Mark Abraham
Remove unimplemented gmx trjcat -vel
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2016-11-15
Carsten Kutzner
Fixed typo in membed.cpp
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2016-11-10
Christoph Junghans
cmake: fix build with GMX_EXTERNAL_TNG=ON
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2016-11-08
Dan Horák
Fix x86 conditional
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2016-11-06
Teemu Murtola
Add selection-enabled gmx traj
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2016-11-03
Roland Schulz
Supress ICC 16 on Windows false postives
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2016-11-01
Aleksei Iupinov
Remove imatrix type and related unused/erroneous code
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2016-11-01
Szilárd Páll
Merge "Merge branch release-2016"
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2016-11-01
Berk Hess
Fix time label print in gmx vanhove
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2016-10-31
Mark Abraham
Merge branch release-2016
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2016-10-31
Mark Abraham
Merge branch release-2016
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2016-10-30
Teemu Murtola
Support normalizing values in KeyValueTree
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2016-10-30
Roland Schulz
Replace qsort/bsearch with std::sort/lower_bound
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2016-10-29
Berk Hess
Add gmx dump option for printing parameters
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2016-10-28
Mark Abraham
Bumped version to prepare for next patch release
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2016-10-28
Mark Abraham
Version 2016.1
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2016-10-28
Berk Hess
DLB can now turn off, when slower
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2016-10-28
Szilárd Páll
GPU-related additions to the install/user guide
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2016-10-28
Berk Hess
Fix DLB timing with CUDA and OpenCL
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2016-10-27
Szilárd Páll
Make -cl-fast-relaxed-math default
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2016-10-26
Szilárd Páll
Add GMX_DISABLE_GPU_TIMING env var
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2016-10-24
Teemu Murtola
Electric field mdp parsing using options
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2016-10-24
Teemu Murtola
Support for default values from Options to KeyValueTree
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2016-10-24
Aleksei Iupinov
Treat CUDA files as C++ during cppcheck
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2016-10-21
Mark Abraham
Update install guide
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2016-10-21
Teemu Murtola
Clean up option (default) value access
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2016-10-21
Roland Schulz
Suppress cppcheck warning
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2016-10-21
Mark Abraham
Update cppcheck support to 1.76.1
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2016-10-19
Teemu Murtola
Serialization support for KeyValueTree
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2016-10-19
Mark Abraham
Upgrade coverage matrix.
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2016-10-18
Mark Abraham
Fix SIMD suggestion for VMX
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2016-10-17
Erik Lindahl
New classes for spline interpolation tables
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2016-10-17
Teemu Murtola
Support option assignment from different precision
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2016-10-17
Teemu Murtola
Add support for reading values from refdata
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2016-10-16
Teemu Murtola
Improved error handling for KeyValueTree operations
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2016-10-15
Berk Hess
Move energyhistory_t out of t_state
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2016-10-15
Teemu Murtola
Improved address sanitizer support
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2016-10-15
Teemu Murtola
Work around memory leak in t_state
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2016-10-15
Teemu Murtola
Fix most memory leaks recently introduced
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2016-10-14
Berk Hess
Apply Berendsen P-couple at nstpcouple steps
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2016-10-14
David van der...
Fixes some memory leaks associated with testing applied...
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2016-10-14
Teemu Murtola
Use gmx_mtop_t in selections, part 3
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2016-10-14
Teemu Murtola
Use gmx_mtop_t in selections, part 2
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2016-10-13
Teemu Murtola
Use gmx_mtop_t in selections, part 2
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2016-10-13
Berk Hess
Extend mtop_lookup.h
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2016-10-13
Teemu Murtola
Add back-mapping to KeyValueTreeTransform
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2016-10-13
Teemu Murtola
Update bundled TNG
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2016-10-13
Teemu Murtola
Getter for mapped paths from KeyValueTreeTransform
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2016-10-12
James W. Barnett
Set maxwarn to INT_MAX if GMX_MAXCONSTRWARN < 0
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2016-10-12
Teemu Murtola
Use gmx_mtop_t in selections, part 1
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2016-10-12
Teemu Murtola
Wrap sel. method evaluation parameters to struct
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2016-10-12
Mark Abraham
Make regressiontests updater build work for master...
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2016-10-12
Berk Hess
Fixed exception in usused result
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2016-10-12
Berk Hess
Fixed print bug in gmx wham
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2016-10-12
Berk Hess
Refactor NPT energy calculation
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2016-10-12
Berk Hess
Restructure leap-frog integrators
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2016-10-11
James W. Barnett
fix typo
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2016-10-11
Mark Abraham
Update for FFTW 3.3.5
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2016-10-11
Teemu Murtola
Support concurrent t_topology and gmx_mtop_t use
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2016-10-11
Teemu Murtola
Check atom mass availability in selections
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2016-10-11
Berk Hess
Speed up mtop_util atom lookup
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2016-10-10
Mark Abraham
Merge "Merge branch release-2016"
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2016-10-10
Aleksei Iupinov
Fix trivial PME memory leaks
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2016-10-09
Mark Abraham
Merge branch release-2016
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2016-10-09
Szilárd Páll
Correct kernel launch bounds for CUDA sm_60
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2016-10-08
Berk Hess
Add readConfAndTopology
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2016-10-07
Mark Abraham
Add script for Jenkins regressiontest update job
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2016-10-07
David van der...
Modularize electric field handling
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2016-10-07
Berk Hess
Changed fr->f_novirsum to PaddedRVecVector
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2016-10-05
Teemu Murtola
Support different key matching in KeyValueTreeTransform
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2016-10-05
Teemu Murtola
Merge "Merge branch release-5-1 into release-2016"...
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2016-10-03
Mark Abraham
Merge branch release-5-1 into release-2016
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