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Extend serialization to gmx_int64_t
2017-02-08
Mark Abraham
Extend serialization to gmx_int64_t
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2017-02-08
Teemu Murtola
Generic KeyValueTree broadcast
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2017-02-08
Teemu Murtola
Generic gmx check implementation with KeyValueTree
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2017-02-08
Teemu Murtola
Generic gmx dump implementation for KeyValueTree
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2017-02-08
Teemu Murtola
Generic tpr handling for electric field
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2017-02-08
Aleksei Iupinov
PME force gathering tests
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2017-02-08
Aleksei Iupinov
Fix invalid triclinic box in the PME test data
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2017-02-08
Mark Abraham
Give MDModules responsibility for option handling
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2017-02-07
Mark Abraham
Merge branch release-2016
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2017-02-07
Mark Abraham
Bumped version to prepare for next patch release
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2017-02-07
Mark Abraham
Version 2016.2
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2017-02-07
Berk Hess
Add mdp option check with decoupled modes
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2017-02-05
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-02-03
Mark Abraham
Remove typedef struct in some mdtypes files
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2017-01-31
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-01-24
Aleksei Iupinov
PME spline computation and charge spreading tests
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2017-01-24
Szilárd Páll
Remove unused argument in GPU kernels
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2017-01-24
Aleksei Iupinov
Add const qualifier to some PME spread arguments
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2017-01-23
Mark Abraham
Stopped header files including state.h
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2017-01-23
David van der Spoel
Added reference for dihedral function in OPLS.
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2017-01-22
Mark Abraham
Fixed gmx rmsf -q -oq.
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2017-01-21
Mark Abraham
Removed init_state
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2017-01-20
Berk Hess
Disallow overwriting of dihedral type 9
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2017-01-19
Aleksei Iupinov
PME B-Spline moduli computation unit test
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2017-01-19
Berk Hess
Fix PME order and grid size checks
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2017-01-18
Roland Schulz
Add AlignedArray
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2017-01-14
Mark Abraham
Merge branch release-2016
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2017-01-06
Mark Abraham
Document ISerializer class
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2017-01-05
Roland Schulz
Fix unitialized memory access
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2017-01-04
Mark Abraham
Stop trying to use objdump --reloc on Mac
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2017-01-04
Mark Abraham
Fix documentation of OptionsVisitor
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2017-01-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-12-20
Mark Abraham
Corrected documentation about eigenvalue handling
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2016-12-20
Mark Abraham
Sanitize some include headers
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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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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 Spoel
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
Mark Abraham
Remove undue narrowing of integer in TNG reading
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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
Carsten Kutzner
Increased the default reset step to 1500 in gmx tune_pme
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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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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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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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2016-10-21
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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2016-10-17
Erik Lindahl
New classes for spline interpolation tables
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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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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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2016-10-07
Mark Abraham
Add script for Jenkins regressiontest update job
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2016-10-06
Carlo Camilloni
Always update mdatoms when doing energy minimisation
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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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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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2016-08-17
Teemu Murtola
Reimplement subsections in Options
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