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Make inputrec const at simulator level (leaves some TODOs)
2021-01-12
Pascal Merz
Make inputrec const at simulator level (leaves some...
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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
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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2020-11-09
Artem Zhmurov
Remove source file that is no longer in use
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2020-11-09
Berk Hess
Move implementation to cpp file
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2020-11-09
Alan Gray
Use dynamically allocated unique pointers for GPU halo...
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2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
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2020-11-05
Paul Bauer
Allow CUDA build tests to succeed without GPU
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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-05
Mark Abraham
Stop showing wrong README on GitHub front page
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2020-11-05
Paul Bauer
Limit parallelism in Github CI
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2020-11-05
Berk Hess
Disable MTS with SD integrator
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2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
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2020-11-03
Alan Gray
Extend halo exchange unit test to GPU codepath
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2020-11-03
Gilles Gouaillardet
timing: try to directly retrieve gmx_cycles_calibrate...
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2020-11-03
Artem Zhmurov
Make the message why GPU bondeds are not available...
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2020-11-03
Paul Bauer
Add Clang CUDA build to CI
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2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
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2020-10-30
Paul Bauer
Add missing fix for Clang CUDA
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2020-10-30
Joe Jordan
Introduce nblib versioning
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2020-10-30
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-29
Paul Bauer
Fix CUDA code issues
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2020-10-29
Paul Bauer
Default initialize pull datastructures
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2020-10-28
Berk Hess
Correct AWH initial histogram size
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2020-10-28
Gilles Gouaillardet
options: add the eftCSV OptionFileType
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2020-10-27
Paul Bauer
Mix minor clang-tidy warning in double
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2020-10-27
M. Eric Irrgang
Use the correct CI script for sample_restraint jobs.
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2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
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2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
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2020-10-27
Berk Hess
Refactor MTS preprocessing and checking
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2020-10-26
Roland Schulz
Make install-guide MPI consistent
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2020-10-26
Artem Zhmurov
Clear constraints RMSD values upon domains reset
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2020-10-22
M. Eric Irrgang
Use updated CI pipeline rules for Python package tests.
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2020-10-22
Artem Zhmurov
Fix formatting of the authors list
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2020-10-21
Christian Blau
Ensure that gmx covar does not access indices out of...
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2020-10-21
Szilárd Páll
Add missing cycle counting for GPU halo exchange calls
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2020-10-21
Christian Blau
Clarify that mdtutorials are not provided by the gromacs...
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2020-10-20
M. Eric Irrgang
Update gmxapi version details.
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-20
Szilárd Páll
Allow gcc-9 on Power 9
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2020-10-20
Paul Bauer
Update CI rules for release-2021
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-20
Paul Bauer
Revert "GROMACS 2021 first beta release"
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-19
Paul Bauer
Add release highlights
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2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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2020-10-19
Erik Lindahl
New Twitter-based quote
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2020-10-19
Alan Gray
Halo exchange unit test for pre-existing CPU codepath
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2020-10-16
Magnus Lundborg
When loading AWH user data do not convolve the bias...
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2020-10-16
Mark Abraham
Fixes for clang 11
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2020-10-15
Andrey Alekseenko
Increase tolerances for NBlibTest.SpcMethanolForcesAreCorrec...
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2020-10-14
Mark Abraham
Fix bonded tests
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2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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2020-10-13
Paul Bauer
Fix missing copyright and release notes
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator.cpp: Minor changes
suggested by
Paul Bauer
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2020-10-09
Artem Zhmurov
Cool quote picking can freeze when hardware random...
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2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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2020-10-07
Paul Bauer
Fix download location for regressiontests
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2020-10-07
Andrey Alekseenko
mdlib/tests/leapfrog: Make GPU tests more platform...
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2020-10-07
Paul Bauer
Fix SYCL compilation
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
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2020-10-05
M. Eric Irrgang
Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.
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2020-10-05
Pascal Merz
Fix ForceBuffers compiler warning
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2020-10-02
Mark Abraham
Cleaned up CUDA compilation
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2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
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2020-10-02
Paul Bauer
Remove anonymous namespace in ARM SVE header
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2020-10-02
Mark Abraham
Update GoogleTest to v1.8.1
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2020-10-01
Paul Bauer
Fix post merge acceptance pipeline for release-2020
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2020-10-01
Berk Hess
Move computeSlowForces into stepWork
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2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
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2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-30
Pascal Merz
Fix #3694
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