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alexxy/gromacs.git
2021-01-07
Pascal Merz
Reduce code duplication between Berendsen and c-rescale...
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2021-01-07
Pascal Merz
Respect user input for nstcomm
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2021-01-06
Pascal Merz
Remove misleading const qualifier for inputrec in expan...
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2021-01-06
Pascal Merz
Fix lambda printing const qualifier
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-12-15
Mark Abraham
Update deprecation statuses
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2020-12-13
Simon Christ
Correct signs of lj and coulomb forces
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2020-12-11
Andrey Alekseenko
Update instructions in containers.rst
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2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
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2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
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2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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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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2020-12-09
Pascal Merz
Fix dump of checkpoint files
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2020-12-05
Pascal Merz
Clarify checkpoint mismatch error, and enable in release
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2020-12-04
M. Eric Irrgang
Add CI jobs for gmxapi 0.3
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2020-12-04
M. Eric Irrgang
Update rules for release-2021.
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2020-12-04
M. Eric Irrgang
Separate job script files for gmxapi package versions.
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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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2020-12-04
Pascal Merz
Relax simulator comparison tests
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2020-12-03
M. Eric Irrgang
Improve gmxapi C++ test coverage for failed mdrun.
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2020-12-02
Pascal Merz
Print energy conservation in modular simulator
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2020-12-02
Paul Bauer
Third GROMACS 2021 beta release
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2020-12-02
M. Eric Irrgang
One argument per line for long function signatures.
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2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
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2020-12-02
Pascal Merz
Separate simulator comparison tests
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2020-12-02
Pascal Merz
Fix error when using simulator test with pre-defined...
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2020-12-02
Pascal Merz
Modular simulator: Disable invalid code paths
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2020-11-30
Paul Bauer
Add tests for newer GCC versions
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2020-11-30
M. Eric Irrgang
Explicitly use xunit2 schema for pytest output.
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2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
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2020-11-29
Paul Bauer
Fix build on CentOS 7
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2020-11-27
M. Eric Irrgang
Import setuptools early to suppress distutils warning.
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2020-11-25
Paul Bauer
Fix cyclecounters on x32
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2020-11-25
Paul Bauer
Fix error with links in docs
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2020-11-25
Gilles Gouaillardet
Fix frexp() for ARM SVE SIMD
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2020-11-24
Mark Abraham
Stop GoogleTest requiring ancient CMake minimum versions
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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
Paul Bauer
Fix gmx h2order -d option
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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
Paul Bauer
Fixes for Intel and container build fixes
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2020-11-23
Magnus Lundborg
Properly check if there are perturbed constraints or...
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2020-11-23
Artem Zhmurov
Make corresponding device active before each TestDevice...
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2020-11-23
M. Eric Irrgang
Look for the various possible names of the gromacs...
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2020-11-23
Artem Zhmurov
Separate VV first and second steps from MD loop
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2020-11-23
Artem Zhmurov
Remove coolquote that sounds offensive without context
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2020-11-22
Christoph Junghans
cmake: add trxio.h to legacy api interface
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2020-11-20
Paul Bauer
Fix missing copyright changes
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2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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2020-11-18
M. Eric Irrgang
Replace gmxapi `erroroutput` with `stderr` and `stdout`
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2020-11-17
Artem Zhmurov
Use lambdas to get the list of PBC names from the map...
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2020-11-17
M. Eric Irrgang
Separate the testutils module.
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2020-11-17
Joe Jordan
Remove some extraneous compiler flags from nblib
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2020-11-16
M. Eric Irrgang
gmxapi versioning updates.
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2020-11-13
M. Eric Irrgang
Be more explicit about build-tree-only dependencies.
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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
M. Eric Irrgang
Provide common library headers through new CMake target.
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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
Szilárd Páll
Fix gcc 9 "warning: ‘unused’ attribute ignored"
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2020-11-11
Paul Bauer
Fix segmentation fault in gmx pairdist
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2020-11-11
Andrey Alekseenko
Make eelType and evdwType scoped enums, + cleanup
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2020-11-11
Paul Bauer
Second GROMACS 2021 beta release
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2020-11-11
Berk Hess
Update gmx msd documentation
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2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
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2020-11-10
Paul Bauer
Disable failing NB-LIB listed forces tests
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2020-11-10
kanduri
NBLIB: Fix build warning from uninitialized array
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2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
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2020-11-10
Mark Abraham
Add move operations to GpuHaloExchange
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2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
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2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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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
Paul Bauer
Use images from GitLab docker repository
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2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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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
Szilárd Páll
Fix cycle counting in StatePropagatorDataGpu
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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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2020-11-09
M. Eric Irrgang
Help clients find dependencies of imported CMake targets.
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2020-11-06
Andrey Alekseenko
Suggest environment variable to limit visible SYCL...
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2020-11-06
Artem Zhmurov
Fix doxygen comments formattig in update.h
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2020-11-05
Andrey Alekseenko
Slightly refactor AmdZen1 detection code
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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
Magnus Lundborg
Set pbcatom_input in order to pass later checks
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