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Document Status labels for issues.
2021-08-26
M. Eric Irrgang
Document Status labels for issues.
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2021-08-26
Andrey Alekseenko
Add missing Doxygen for SYCL functions and some others
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2021-08-25
Berk Hess
Enable atom reordering in WholeMoleculeTransform
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2021-08-21
Mark Abraham
Use better data structures in gmx chi
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2021-08-20
Mark Abraham
Add tests for gmx chi
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2021-08-19
Mark Abraham
Restrict scope of step and step_rel
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2021-08-18
Sebastian Wingbermuhle
Prepares for the branch GROMACS 2021.4
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2021-08-18
Sebastian Wingbermuhle
Prepares for the GROMACS 2021.3 release
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2021-08-18
Mark Abraham
Ensure restart with update groups always works
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2021-08-18
Berk Hess
Fix mdrun -ddorder pp_pme
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2021-08-17
Andrey Alekseenko
Add basic tests for GpuEventSynchronizer
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2021-08-17
Artem Zhmurov
Move the ownership of the xUpdatedOnDevice event to...
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2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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2021-08-16
Artem Zhmurov
Add common header to GpuEventSynchronizer
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2021-08-16
M. Eric Irrgang
Updates for updated Python version requirement.
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2021-08-16
Berk Hess
grompp no longer modifies nstcomm
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2021-08-16
Joe Jordan
Rework nblib kernel checks and setup code
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2021-08-13
Andrey Alekseenko
Remove duplicate waiting for coordinates
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2021-08-12
Dmitry Morozov
Added class for generating standard CP2K input
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2021-08-12
ejjordan
Nblib doc fixes
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2021-08-09
M. Eric Irrgang
Fix GMX_PYTHON_PACKAGE option.
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2021-08-09
M. Eric Irrgang
Minor clean-up to sample_restraint tests.
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2021-08-06
M. Eric Irrgang
Add a helpful dev docs link.
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2021-08-06
M. Eric Irrgang
Add a LICENSE file for gmxapi.
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2021-08-03
Mark Abraham
Add GPU 3D FFT tests
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2021-08-03
Andrey Alekseenko
Remove StatePropagatorDataGpu::getVelocitiesReadyOnDeviceEvent
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2021-08-01
Alan Gray
Remove MPI comm from GPU PME-PP force transfer initiation
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2021-07-30
Mark Abraham
Simplify short-circuit logic in grompp
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2021-07-29
Mark Abraham
Check nvcc accepts flags before using them
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2021-07-26
Andrey Alekseenko
Remove duplicate waiting for coordinates
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2021-07-07
Pascal Merz
Fix modular simulator MTTK
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2021-07-02
Andrey Alekseenko
Avoid passing a temporary object to emplace_back
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2021-06-24
Mark Abraham
Update hipSYCL CI container
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2021-06-24
M. Eric Irrgang
Require Python 3.7 for gmxapi in GROMACS 2022
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2021-06-24
ejjordan
Introduce AngleInteractionType
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2021-06-22
Mark Abraham
Activate the existing 20.04 CI containers
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2021-06-18
Alexey Shvetsov
Allow to build and install nblib and gmxapi without...
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2021-06-17
Andrey Alekseenko
SYCL: Reduce the number of atomic ops in NBNXM fShift...
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2021-06-17
Andrey Alekseenko
Improve hipSYCL GpuEventSynchronizer implementation
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2021-06-16
Mark Abraham
Use doxygen properly
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2021-06-16
Mark Abraham
Use 20.04 for docs build
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2021-06-15
Mark Abraham
Update interface of gmx_stats_t
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2021-06-15
Mark Abraham
Remove some NOLINT now that clang-tidy-11 is required
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2021-06-09
Pascal Merz
Prepare simulated annealing refactoring
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2021-06-08
Mark Abraham
Unite the post-DD-partition update of the local topology
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2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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2021-06-07
Mark Abraham
Update to Ubuntu 20.04 in CI
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2021-06-04
Szilárd Páll
Require CUDA 11.0
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2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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2021-06-03
Mark Abraham
Update tested CUDA versions
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2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
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2021-06-03
Berk Hess
Minor pull code cleanup
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2021-06-03
Szilárd Páll
Add domainWorkload flags for CPU local force contributions
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2021-06-03
Pascal Merz
Free energy history modular checkpointing
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2021-06-03
Szilárd Páll
Add a getter function for the local atom count
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2021-06-02
Andrey Alekseenko
SYCL: Update env. vars to select GPUs
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2021-06-02
Mark Abraham
Removed GMX_CLANG_CUDA build using old versions
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2021-05-31
Mark Abraham
Split localtopology from domdec_topology
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2021-05-31
Andrey Alekseenko
Fix one more missing template declaration
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2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
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2021-05-27
Berk Hess
Add AWH references
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2021-05-27
Mark Abraham
Remove orphaned code
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2021-05-27
Artem Zhmurov
Add release notes about REMD with GPU update
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2021-05-27
Pascal Merz
Clean up simulator algorithm
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2021-05-26
Dmitry Morozov
Moved PME-only ranks check to domain decomposition...
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2021-05-26
Szilárd Páll
Implement generic j-reduction in the nbnxm SYCL kernels
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2021-05-24
Joe Jordan
Remove forcerec from dispatchFreeEnergyKernel signature
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2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
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2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
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2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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2021-05-11
Artem Zhmurov
Make common Update-Constraints code backend-agnostic
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2021-05-11
Artem Zhmurov
Name the MDRun FEP test binary consistently
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2021-05-11
Paul Bauer
Add test for single residue chain
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2021-05-11
Mark Abraham
Apply more clang-tidy-11
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2021-05-11
Mark Abraham
Apply clang-format-11
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2021-05-10
Andrey Alekseenko
Make GPU X buffer ops platform-agnostic
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2021-05-10
Andrey Alekseenko
Fix shift_left/right function on hipSYCL
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2021-05-06
Pascal Merz
Unify temperature and pressure coupling connection
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2021-05-05
Pascal Merz
Allow elements to request local kinetic energy update
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2021-05-05
Pascal Merz
Zero modular simulator total energy
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2021-05-05
Mark Abraham
Restore pull output to rerun
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2021-05-05
Joe Jordan
Remove mdatoms from coupling code and use more ArrayRef
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2021-05-04
Andrey Alekseenko
Fix GCC-11 warning
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2021-05-04
Paul Bauer
Add known issues to user guide
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2021-05-04
Paul Bauer
Use correct size for force vector in mdoutf
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2021-05-04
Mark Abraham
Remove some use of charge groups from domdec
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2021-05-04
Eliane Briand
Respect umask when creating temporary file
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2021-05-03
Berk Hess
Clean up DD bonded interaction assignment
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2021-05-03
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
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2021-04-30
Christoph Junghans
fix build on F34
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2021-04-30
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
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2021-04-27
Joe Jordan
Apply clang-tidy11 to mdrun
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2021-04-27
Joe Jordan
Constructor for t_mde_delta_h_coll
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2021-04-23
Berk Hess
Specialize jacobi() for 3 dimensions
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2021-04-23
Artem Zhmurov
Make SETTLE setup code platform-agnostic
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2021-04-22
Artem Zhmurov
Make LINCS setup code platform-agnostic
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2021-04-22
Mark Abraham
More renaming for UpdateGroups
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2021-04-21
Mark Abraham
Use consistent naming for update groups
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2021-04-19
Paul Bauer
Set matching number of ranks for OpenCL GPU tests
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2021-04-16
Gaurav Garg
Remove thread-MPI limitation for GPU direct PME-PP...
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