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Remove const cast in update code
2021-03-19
Berk Hess
Remove const cast in update code
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2021-03-19
Andrey Alekseenko
Fix a warning from CUDA 10.1
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2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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2021-03-16
Joe Jordan
Remove conditional assignemnt of cell sizes from domdec...
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2021-03-15
Artem Zhmurov
Add a cool quote from Elvis Presley's song
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2021-03-11
Artem Zhmurov
Fix clang-tidy failures in AWH tests
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2021-03-10
Joe Jordan
Remove param fillLocal, which was always false, from...
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2021-03-10
Paul Bauer
Change vector references to Arrayref in AWH
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2021-03-10
Andrey Alekseenko
Revert "Wrap more device pointers in DeviceBuffer"...
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2021-03-10
Pascal Merz
Don't test for pressure in replica exchange regression
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2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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2021-03-09
Paul Bauer
Fix missing stdint.h
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2021-03-04
Paul Bauer
Modernize AWH enumerations
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2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-03-02
Paul Bauer
Use optional instead of magic numbers in preprocessing
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2021-03-02
Mark Abraham
Use std::aligned_alloc
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2021-02-26
Mark Abraham
Deprecate gmx::Any
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2021-02-26
Pascal Merz
Introduce GTest regression tests for replica exchange
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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2021-02-22
Artem Zhmurov
Add FloatN aliases to CUDA and use them in NBNXM
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2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
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2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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2021-02-17
Andrey Alekseenko
Add -DGMX_SYCL_HIPSYCL cmake option
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2021-02-17
ejjordan
Use const ref to mtop in init_forcerec
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2021-02-16
Andrey Alekseenko
Add support for Clang-CUDA 11.x and a post-merge CI...
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2021-02-16
Andrey Alekseenko
Add container with LLVM 11, CUDA 11.2.1, hipSYCL
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2021-02-15
Paul Bauer
Fix clang-tidy-11 for topology module
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2021-02-12
Andrey Alekseenko
Add gmx::isPowerOfTwo function
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2021-02-12
Paul Bauer
Remove unused function
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2021-02-12
Mark Abraham
Improve CUDA codegen flags
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2021-02-11
Artem Zhmurov
Fix MPI build
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2021-02-11
Pascal Merz
Allow specific diagonostic ignore for GCC only
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2021-02-09
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 2
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2021-02-09
Mark Abraham
Remove tree-reduce algorithm
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2021-02-08
Paul Bauer
Removed "math.h" included from clang-tidy
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2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
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2021-02-05
Paul Bauer
Clean up domdec again after clang-tidy-11 fixes
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2021-02-05
Cathrine Bergh
Updated logos
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2021-02-05
Joe Jordan
Use raw strings instead of format in docker build script
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2021-02-04
Mark Abraham
Fix refactoring issue
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2021-02-03
Mark Abraham
Fix test of not_null
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2021-02-03
Paul Bauer
Fix issues found by static analyzer
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2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
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2021-02-01
Mark Abraham
Add necessary include
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2021-01-31
Mark Abraham
Require MPI 2.0
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2021-01-29
Szilárd Páll
Improve CUDA codegen flags
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2021-01-29
Roland Schulz
Use cxx mpi
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2021-01-28
Paul Bauer
GROMACS 2021 release
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2021-01-28
Paul Bauer
Fix formatting in random/seed.cpp
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2021-01-28
kanduri
Fix failing listed-forces test
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2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
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2021-01-27
Mark Abraham
Test python 3.9.1
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2021-01-26
Paul Bauer
Add new sample script for listed forces
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2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
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2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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2021-01-25
Mark Abraham
Log progress from gmx msd better
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2021-01-25
Berk Hess
MTS release note
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2021-01-20
Paul Bauer
Use correct python interpreter cmake check
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2021-01-19
Szilárd Páll
Disable CUDA textures on NVIDIA Volta
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2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
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2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
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2021-01-19
Szilárd Páll
Add G. Gouaillardet to the list of contributors
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2021-01-12
Pascal Merz
Make inputrec const at simulator level (leaves some...
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2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
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2021-01-07
Paul Bauer
Add new GROMACS logo
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-01-07
Christian Blau
Prepare for GROMACS 2020.6
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2021-01-06
Christian Blau
GROMACS version 2020.5
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2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
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2020-12-10
Magnus Lundborg
Improved variable names in FEP nonbonded kernel
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2020-12-09
Paul Bauer
Fix indexing bug in electric field module
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2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
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2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
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2020-12-09
Pascal Merz
Fix and activate tests for kv-tree checkpoint functions
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2020-12-04
Magnus Lundborg
Added scalar functions cbrt as well as masked Rcp
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2020-12-04
Mark Abraham
Fix mdrun-only build
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2020-11-30
M. Eric Irrgang
Explicitly use xunit2 schema for pytest output.
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2020-11-25
Paul Bauer
Fix cyclecounters on x32
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-24
Erik Lindahl
Fix frexp() for ARM neon SIMD.
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-24
Erik Lindahl
Make sure frexp() returns correct for argument 0.0
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2020-11-24
Artem Zhmurov
Improve handling of CUDA API errors
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2020-11-23
M. Eric Irrgang
Look for the various possible names of the gromacs...
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2020-11-20
Paul Bauer
Fix missing copyright changes
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2020-11-17
Joe Jordan
Remove some extraneous compiler flags from nblib
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2020-11-13
Gilles Gouaillardet
Detect ARM SVE Vector length if possible
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2020-11-13
M. Eric Irrgang
Provide a catch-all target for library modules.
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2020-11-12
Paul Bauer
Fix thread mpi linking for mdrun only build
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2020-11-12
Paul Bauer
Restore correct dynamics linking behaviour
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2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
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2020-11-11
Paul Bauer
Fix segmentation fault in gmx pairdist
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2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
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2020-11-09
Andrey Alekseenko
Add SYCL implementation of LeapFrogGpu
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2020-11-09
Joe Jordan
Add backend for nblib listed forces API
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