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2021-08-12	Dmitry Morozov	Added class for generating standard CP2K input	commit \| commitdiff \| tree
2021-08-12	ejjordan	Nblib doc fixes	commit \| commitdiff \| tree
2021-08-09	M. Eric Irrgang	Fix GMX_PYTHON_PACKAGE option.	commit \| commitdiff \| tree
2021-08-09	M. Eric Irrgang	Minor clean-up to sample_restraint tests.	commit \| commitdiff \| tree
2021-08-06	M. Eric Irrgang	Add a helpful dev docs link.	commit \| commitdiff \| tree
2021-08-03	Mark Abraham	Add GPU 3D FFT tests	commit \| commitdiff \| tree
2021-08-03	Andrey Alekseenko	Remove StatePropagatorDataGpu::getVelocitiesReadyOnDeviceEvent	commit \| commitdiff \| tree
2021-08-01	Alan Gray	Remove MPI comm from GPU PME-PP force transfer initiation	commit \| commitdiff \| tree
2021-07-30	Mark Abraham	Simplify short-circuit logic in grompp	commit \| commitdiff \| tree
2021-07-29	Mark Abraham	Check nvcc accepts flags before using them	commit \| commitdiff \| tree
2021-07-26	Andrey Alekseenko	Remove duplicate waiting for coordinates	commit \| commitdiff \| tree
2021-07-07	Pascal Merz	Fix modular simulator MTTK	commit \| commitdiff \| tree
2021-07-02	Andrey Alekseenko	Avoid passing a temporary object to emplace_back	commit \| commitdiff \| tree
2021-06-24	Mark Abraham	Update hipSYCL CI container	commit \| commitdiff \| tree
2021-06-24	M. Eric Irrgang	Require Python 3.7 for gmxapi in GROMACS 2022	commit \| commitdiff \| tree
2021-06-24	ejjordan	Introduce AngleInteractionType	commit \| commitdiff \| tree
2021-06-22	Mark Abraham	Activate the existing 20.04 CI containers	commit \| commitdiff \| tree
2021-06-18	Alexey Shvetsov	Allow to build and install nblib and gmxapi without...	commit \| commitdiff \| tree
2021-06-17	Andrey Alekseenko	SYCL: Reduce the number of atomic ops in NBNXM fShift...	commit \| commitdiff \| tree
2021-06-17	Andrey Alekseenko	Improve hipSYCL GpuEventSynchronizer implementation	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Use doxygen properly	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Use 20.04 for docs build	commit \| commitdiff \| tree
2021-06-15	Mark Abraham	Update interface of gmx_stats_t	commit \| commitdiff \| tree
2021-06-15	Mark Abraham	Remove some NOLINT now that clang-tidy-11 is required	commit \| commitdiff \| tree
2021-06-09	Pascal Merz	Prepare simulated annealing refactoring	commit \| commitdiff \| tree
2021-06-08	Mark Abraham	Unite the post-DD-partition update of the local topology	commit \| commitdiff \| tree
2021-06-07	Dmitry Morozov	Added EnergyOutputRequestChecker notification for MDModules	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Update to Ubuntu 20.04 in CI	commit \| commitdiff \| tree
2021-06-04	Szilárd Páll	Require CUDA 11.0	commit \| commitdiff \| tree
2021-06-04	Szilárd Páll	Move useMts flag from forcerec to simulationWorkload	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Update tested CUDA versions	commit \| commitdiff \| tree
2021-06-03	Dmitry Morozov	Added QM input file name as command-line parameter...	commit \| commitdiff \| tree
2021-06-03	Berk Hess	Minor pull code cleanup	commit \| commitdiff \| tree
2021-06-03	Szilárd Páll	Add domainWorkload flags for CPU local force contributions	commit \| commitdiff \| tree
2021-06-03	Pascal Merz	Free energy history modular checkpointing	commit \| commitdiff \| tree
2021-06-03	Szilárd Páll	Add a getter function for the local atom count	commit \| commitdiff \| tree
2021-06-02	Andrey Alekseenko	SYCL: Update env. vars to select GPUs	commit \| commitdiff \| tree
2021-06-02	Mark Abraham	Removed GMX_CLANG_CUDA build using old versions	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Split localtopology from domdec_topology	commit \| commitdiff \| tree
2021-05-31	Andrey Alekseenko	Fix one more missing template declaration	commit \| commitdiff \| tree
2021-05-31	Pascal Merz	Introduce Andersen temperature coupling for modular...	commit \| commitdiff \| tree
2021-05-27	Berk Hess	Add AWH references	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Remove orphaned code	commit \| commitdiff \| tree
2021-05-27	Artem Zhmurov	Add release notes about REMD with GPU update	commit \| commitdiff \| tree
2021-05-27	Pascal Merz	Clean up simulator algorithm	commit \| commitdiff \| tree
2021-05-26	Dmitry Morozov	Moved PME-only ranks check to domain decomposition...	commit \| commitdiff \| tree
2021-05-26	Szilárd Páll	Implement generic j-reduction in the nbnxm SYCL kernels	commit \| commitdiff \| tree
2021-05-24	Joe Jordan	Remove forcerec from dispatchFreeEnergyKernel signature	commit \| commitdiff \| tree
2021-05-24	Pascal Merz	Add a const getter for the enerd struct to EnergyData	commit \| commitdiff \| tree
2021-05-24	Pascal Merz	Implement Berendsen and c-rescale pressure coupling...	commit \| commitdiff \| tree
2021-05-15	Paul Bauer	Use InheritParentConfig: true in clang-tidy files	commit \| commitdiff \| tree
2021-05-11	Artem Zhmurov	Make common Update-Constraints code backend-agnostic	commit \| commitdiff \| tree
2021-05-11	Artem Zhmurov	Name the MDRun FEP test binary consistently	commit \| commitdiff \| tree
2021-05-11	Paul Bauer	Add test for single residue chain	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply more clang-tidy-11	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply clang-format-11	commit \| commitdiff \| tree
2021-05-10	Andrey Alekseenko	Make GPU X buffer ops platform-agnostic	commit \| commitdiff \| tree
2021-05-10	Andrey Alekseenko	Fix shift_left/right function on hipSYCL	commit \| commitdiff \| tree
2021-05-06	Pascal Merz	Unify temperature and pressure coupling connection	commit \| commitdiff \| tree
2021-05-05	Pascal Merz	Allow elements to request local kinetic energy update	commit \| commitdiff \| tree
2021-05-05	Pascal Merz	Zero modular simulator total energy	commit \| commitdiff \| tree
2021-05-05	Mark Abraham	Restore pull output to rerun	commit \| commitdiff \| tree
2021-05-05	Joe Jordan	Remove mdatoms from coupling code and use more ArrayRef	commit \| commitdiff \| tree
2021-05-04	Andrey Alekseenko	Fix GCC-11 warning	commit \| commitdiff \| tree
2021-05-04	Paul Bauer	Add known issues to user guide	commit \| commitdiff \| tree
2021-05-04	Paul Bauer	Use correct size for force vector in mdoutf	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Remove some use of charge groups from domdec	commit \| commitdiff \| tree
2021-05-04	Eliane Briand	Respect umask when creating temporary file	commit \| commitdiff \| tree
2021-05-03	Berk Hess	Clean up DD bonded interaction assignment	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
2021-04-30	Christoph Junghans	fix build on F34	commit \| commitdiff \| tree
2021-04-30	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Apply clang-tidy11 to mdrun	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Constructor for t_mde_delta_h_coll	commit \| commitdiff \| tree
2021-04-23	Berk Hess	Specialize jacobi() for 3 dimensions	commit \| commitdiff \| tree
2021-04-23	Artem Zhmurov	Make SETTLE setup code platform-agnostic	commit \| commitdiff \| tree
2021-04-22	Artem Zhmurov	Make LINCS setup code platform-agnostic	commit \| commitdiff \| tree
2021-04-22	Mark Abraham	More renaming for UpdateGroups	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Use consistent naming for update groups	commit \| commitdiff \| tree
2021-04-19	Paul Bauer	Set matching number of ranks for OpenCL GPU tests	commit \| commitdiff \| tree
2021-04-16	Gaurav Garg	Remove thread-MPI limitation for GPU direct PME-PP...	commit \| commitdiff \| tree
2021-04-14	Paul Bauer	Modernize wallcycle counting	commit \| commitdiff \| tree
2021-04-13	Gaurav Garg	Remove thread-MPI limitation for GPU PP Halo exchange	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Expose init_interaction_const and move to correct header...	commit \| commitdiff \| tree
2021-04-12	Mark Abraham	Relax default tolerance on pressure comparisons	commit \| commitdiff \| tree
2021-04-11	Pascal Merz	Propagate from current rather than previous position	commit \| commitdiff \| tree
2021-04-11	Christoph Junghans	template: fix build	commit \| commitdiff \| tree
2021-04-11	Andrey Alekseenko	Move ScalingMatrix to common GPU update code.	commit \| commitdiff \| tree
2021-03-31	Berk Hess	Use EnumerationArray for pull isAngleType	commit \| commitdiff \| tree
2021-03-31	Artem Zhmurov	Fix conditional on when DtoH forces copy occur	commit \| commitdiff \| tree
2021-03-29	Joe Jordan	Move nsgrid header/source from mdlib to domdec	commit \| commitdiff \| tree
2021-03-26	Paul Bauer	Change logic for checksumming availability	commit \| commitdiff \| tree
2021-03-25	Berk Hess	Fix grompp position restraint reference check	commit \| commitdiff \| tree
2021-03-25	Mark Abraham	Fixed unused variable warning	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use ArrayRef in signatures of constraints and some...	commit \| commitdiff \| tree
2021-03-23	Szilárd Páll	Fix deviceIdsAssigned() to return a unique list of IDs	commit \| commitdiff \| tree
2021-03-23	Joe Jordan	Modernize t_nrnb	commit \| commitdiff \| tree
2021-03-23	Gaurav Garg	Detect CUDA-aware support in underlying MPI implementation	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Remove mdatoms from forceprovider call signature	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Use ArrayRef in ewald_LRcorrection	commit \| commitdiff \| tree
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