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Merge branch release-2016
2016-12-20
Mark Abraham
Merge branch release-2016
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2016-12-10
Teemu Murtola
Build scripts for improved release workflow
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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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tree
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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tree
2016-12-07
David van der Spoel
Couple of new quotes
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tree
2016-12-07
Teemu Murtola
Fix use of position variables with plus/merge
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tree
2016-12-07
Mark Abraham
Fix memory handling in gmx dump of TNG files
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2016-12-05
Mark Abraham
Remove undue narrowing of integer in TNG reading
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tree
2016-12-01
Mark Abraham
Fix minor trjconv bug
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2016-11-24
Berk Hess
Change spline moduli calculation to double
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2016-11-16
Mark Abraham
Remove unimplemented gmx trjcat -vel
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2016-11-08
Dan Horák
Fix x86 conditional
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tree
2016-11-01
Aleksei Iupinov
Remove imatrix type and related unused/erroneous code
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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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2016-10-28
Mark Abraham
Bumped version to prepare for next patch release
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tree
2016-10-28
Mark Abraham
Version 2016.1
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tree
2016-10-28
Berk Hess
DLB can now turn off, when slower
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tree
2016-10-28
Szilárd Páll
GPU-related additions to the install/user guide
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tree
2016-10-28
Berk Hess
Fix DLB timing with CUDA and OpenCL
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tree
2016-10-27
Szilárd Páll
Make -cl-fast-relaxed-math default
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2016-10-21
Mark Abraham
Update install guide
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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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tree
2016-10-17
Erik Lindahl
New classes for spline interpolation tables
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tree
2016-10-16
Teemu Murtola
Improved error handling for KeyValueTree operations
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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
Add back-mapping to KeyValueTreeTransform
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2016-10-13
Teemu Murtola
Update bundled TNG
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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
Berk Hess
Fixed print bug in gmx wham
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2016-10-11
James W. Barnett
fix typo
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commitdiff
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tree
2016-10-11
Teemu Murtola
Check atom mass availability in selections
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2016-10-10
Mark Abraham
Merge "Merge branch release-2016"
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2016-10-09
Mark Abraham
Merge branch release-2016
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tree
2016-10-07
Mark Abraham
Add script for Jenkins regressiontest update job
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2016-10-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-10-03
Mark Abraham
Replace use of deprecated readdir_r
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2016-09-28
Jochen Hub
Fixed bug in gmx wham for reading pullx files.
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2016-09-27
David van der Spoel
Fixed script xplor2gmx.pl to work with GMXDATA
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2016-09-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-09-08
Mark Abraham
Bumped patch number to prepare for future 5.1.5 release
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2016-09-07
Mark Abraham
Version 5.1.4
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2016-09-07
Mark Abraham
Removed HIS1 from oplsaa and charmm definitions
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2016-09-07
Erik Lindahl
Bump oldest cmake, compiler and CUDA versions required
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2016-09-06
Mark Abraham
Work around glibc 2.23 with CUDA
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2016-09-06
Berk Hess
Consolidate MD algorithm atom setup
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2016-09-02
Berk Hess
Fix Parrinello-Rahman with nstpcouple>1
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2016-08-30
Teemu Murtola
Basic support for transforming KeyValueTrees
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2016-08-30
Berk Hess
Make virial reproducible
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2016-08-18
Teemu Murtola
Check for unused refdata values
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commitdiff
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2016-08-18
Teemu Murtola
Generic structured key-value tree for options
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2016-08-18
Teemu Murtola
Support for non-string option value assignment
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2016-08-17
Teemu Murtola
Basic support for array-of-structs in options
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2016-08-17
Teemu Murtola
Generalize and simplify option value storage
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2016-08-17
Teemu Murtola
Generalize option section internals
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commitdiff
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2016-08-17
Teemu Murtola
Reimplement subsections in Options
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commitdiff
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2016-08-15
Mark Abraham
Merge branch release-2016
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2016-08-15
Mark Abraham
Fixes for BG/Q platform files and install guide
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commitdiff
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2016-08-15
Berk Hess
Reduce FE pair-list memory usage
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commitdiff
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tree
2016-08-12
Mark Abraham
Bump number to prepare for first patch release
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commitdiff
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tree
2016-08-04
Mark Abraham
Version 2016
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tree
2016-08-03
David van der Spoel
Three new quotes.
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2016-08-03
Vedran Miletić
Use only legal characters in OpenCL cache filename
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2016-07-29
Mark Abraham
Improve handling of gmock and gcc6
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2016-07-29
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-07-29
David van der Spoel
Fixes incorrect charges in OPLS/AA-L for HISD and HISE
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2016-07-28
Mark Abraham
Add toolchain flags for SSE2 compilation
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2016-07-21
Mark Abraham
Bumped patch number to prepare for future 5.1.4 release
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2016-07-14
Mark Abraham
Fix issues with using int for number of steps
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2016-07-13
Mark Abraham
Version 5.1.3
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commitdiff
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2016-07-12
Mark Abraham
Merge branch release-2016
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2016-07-12
Mark Abraham
Fix trr magic number reading
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2016-07-11
Mark Abraham
Fix gmx mdrun -membed -ntmpi -1
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2016-07-11
Erik Lindahl
Fix membed with partial revert of 29943f
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commitdiff
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2016-07-11
Michael Shirts
Fix for incorrectly setting expanded ensemble when...
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commitdiff
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2016-07-11
Mark Abraham
Fix regressiontest download md5sum
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2016-07-09
Mark Abraham
First 2016 release candidate
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2016-07-09
Erik Lindahl
Hardware detection clean-up and pre/post-processing
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2016-07-08
Jochen Hub
Updated g_wham for the new pull setup
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commitdiff
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2016-07-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-07-08
David van der Spoel
Introduce fatal error for too few frames in gmx dos.
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2016-07-08
Mark Abraham
Simplify SIMD compiler flag construction
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2016-07-08
Erik Lindahl
Add detection for ARMv7 cycle counter support
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2016-07-07
Mark Abraham
Move consistency check for number of threads
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2016-07-04
Mark Abraham
Fixes for Power7 big-endian
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2016-07-04
Szilárd Páll
Disable NVIDIA JIT cache with OpenCL
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2016-06-30
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-29
Mark Abraham
Refactor sysconf checking
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commitdiff
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2016-06-29
Mark Abraham
Work around glibc 2.23 with CUDA
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commitdiff
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tree
2016-06-28
Berk Hess
Properly reset CUDA application clocks
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commitdiff
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2016-06-28
Mark Abraham
Update to include a gcc 6.1 configuration
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2016-06-28
Mark Abraham
Fix SIMD configuration management
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