BioD PNPI Git Repos - alexxy/gromacs.git/search

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2021-09-28	Mark Abraham	Build internal muparser more simply	commit \| commitdiff \| tree
2021-09-28	Gaurav Garg	Add HeFFTe based FFT backend	commit \| commitdiff \| tree
2021-09-28	Dmitry Morozov	Implementation of QMMM, QMMMSimulationParameterSetup...	commit \| commitdiff \| tree
2021-09-25	Berk Hess	Replace DOMAINDECOMP macro by a renamed function	commit \| commitdiff \| tree
2021-09-24	Gaurav Garg	Fix compilation issues with master branch when OpenMPI...	commit \| commitdiff \| tree
2021-09-24	Berk Hess	Also use DD partitioning in serial	commit \| commitdiff \| tree
2021-09-24	Dmitry Morozov	Added QMMMOptions class for managing mdp and KVT I/O	commit \| commitdiff \| tree
2021-09-23	ejjordan	Make CpuPpLongRangeNonbondeds class	commit \| commitdiff \| tree
2021-09-22	M. Eric Irrgang	Update MPI dependence for `gmxapi` target.	commit \| commitdiff \| tree
2021-09-22	Gaurav Garg	Add heffte package in gcc-7-cuda-11.0 container	commit \| commitdiff \| tree
2021-09-22	Pascal Merz	Introduce expanded ensemble in modular simulator	commit \| commitdiff \| tree
2021-09-21	Mark Abraham	Find MPI quietly on second pass	commit \| commitdiff \| tree
2021-09-20	Berk Hess	Add Ewald coefficients to nonbonded fep test	commit \| commitdiff \| tree
2021-09-16	Mark Abraham	Eliminate GMX_MIMIC symbol from source code	commit \| commitdiff \| tree
2021-09-14	Andrey Alekseenko	Add advanced event consumption accounting to GpuEventSynchro...	commit \| commitdiff \| tree
2021-09-14	Paul Bauer	Reenable GPUs in CI	commit \| commitdiff \| tree
2021-09-14	Paul Bauer	Revert "Temporarily lift requirement to detect GPUs...	commit \| commitdiff \| tree
2021-09-14	Dmitry Morozov	Added class for making QMMM-related topology modifications	commit \| commitdiff \| tree
2021-09-13	M. Eric Irrgang	Simplify MPI implementation checks.	commit \| commitdiff \| tree
2021-09-13	Berk Hess	Add release notes for transformation pull coordinate	commit \| commitdiff \| tree
2021-09-13	Dmitry Morozov	Added CP2K related options to CMake files	commit \| commitdiff \| tree
2021-09-13	M. Eric Irrgang	Allow flexible requirements for gmxManageMPI.cmake	commit \| commitdiff \| tree
2021-09-10	Mark Abraham	Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD	commit \| commitdiff \| tree
2021-09-09	Andrey Alekseenko	Enable GPU PME unit tests	commit \| commitdiff \| tree
2021-09-07	Mark Abraham	Replace ResidueTypeMap with std::unordered_map	commit \| commitdiff \| tree
2021-09-02	Berk Hess	Minor clean-up and optimization in DD topology	commit \| commitdiff \| tree
2021-09-01	Mark Abraham	Use better data structure to implement ResidueType	commit \| commitdiff \| tree
2021-08-31	Paul Bauer	Revert "Revert "Add muparser and CMake handling""	commit \| commitdiff \| tree
2021-08-28	Andrey Alekseenko	SYCL: Fully switch to atomic_ref	commit \| commitdiff \| tree
2021-08-27	Gaurav Garg	Disable DLB if GPU direct communication Halo exchange...	commit \| commitdiff \| tree
2021-08-26	M. Eric Irrgang	Document Status labels for issues.	commit \| commitdiff \| tree
2021-08-26	Andrey Alekseenko	Add missing Doxygen for SYCL functions and some others	commit \| commitdiff \| tree
2021-08-25	Berk Hess	Enable atom reordering in WholeMoleculeTransform	commit \| commitdiff \| tree
2021-08-21	Mark Abraham	Use better data structures in gmx chi	commit \| commitdiff \| tree
2021-08-20	Mark Abraham	Add tests for gmx chi	commit \| commitdiff \| tree
2021-08-19	Mark Abraham	Restrict scope of step and step_rel	commit \| commitdiff \| tree
2021-08-18	Sebastian Wingbermuhle	Prepares for the branch GROMACS 2021.4	commit \| commitdiff \| tree
2021-08-18	Sebastian Wingbermuhle	Prepares for the GROMACS 2021.3 release	commit \| commitdiff \| tree
2021-08-18	Mark Abraham	Ensure restart with update groups always works	commit \| commitdiff \| tree
2021-08-18	Berk Hess	Fix mdrun -ddorder pp_pme	commit \| commitdiff \| tree
2021-08-17	Andrey Alekseenko	Add basic tests for GpuEventSynchronizer	commit \| commitdiff \| tree
2021-08-17	Artem Zhmurov	Move the ownership of the xUpdatedOnDevice event to...	commit \| commitdiff \| tree
2021-08-17	Andrey Alekseenko	Random cosmetic fixes	commit \| commitdiff \| tree
2021-08-16	Artem Zhmurov	Add common header to GpuEventSynchronizer	commit \| commitdiff \| tree
2021-08-16	M. Eric Irrgang	Updates for updated Python version requirement.	commit \| commitdiff \| tree
2021-08-16	Berk Hess	grompp no longer modifies nstcomm	commit \| commitdiff \| tree
2021-08-16	Joe Jordan	Rework nblib kernel checks and setup code	commit \| commitdiff \| tree
2021-08-13	Andrey Alekseenko	Remove duplicate waiting for coordinates	commit \| commitdiff \| tree
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
2021-08-06	M. Eric Irrgang	Add a LICENSE file for gmxapi.	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
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