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2020-04-06	Berk Hess	Move force buffer resizing to mdsetup	commit \| commitdiff \| tree
2020-04-06	Pascal Merz	Make bonded interaction checking more robust (modular...	commit \| commitdiff \| tree
2020-04-03	M. Eric Irrgang	Improve gmxapi Python package dependency resolution.	commit \| commitdiff \| tree
2020-04-03	M. Eric Irrgang	Prune change-management.rst and update links.	commit \| commitdiff \| tree
2020-03-31	M. Eric Irrgang	Prepare Python environments for GitLab CI pipeline.	commit \| commitdiff \| tree
2020-03-30	M. Eric Irrgang	Require Python 3.6.	commit \| commitdiff \| tree
2020-03-23	Artem Zhmurov	Introduce DeviceStreamManager	commit \| commitdiff \| tree
2020-03-21	Paul Bauer	Add Documentation build to script	commit \| commitdiff \| tree
2020-03-19	Paul Bauer	Add script to generate CI Docker files	commit \| commitdiff \| tree
2020-03-19	Artem Zhmurov	Pass DeviceContext instead of GPU runtime data when...	commit \| commitdiff \| tree
2020-03-18	M. Eric Irrgang	Add stub Variables documentation to GitLab CI doc.	commit \| commitdiff \| tree
2020-03-16	M. Eric Irrgang	Define an argparse parent parser for container image...	commit \| commitdiff \| tree
2020-03-14	Mark Abraham	Move testing code to test directory	commit \| commitdiff \| tree
2020-03-12	Gilles Gouaillardet	grompp: fix the -ref <file> option	commit \| commitdiff \| tree
2020-03-10	Artem Zhmurov	Use init(..) function to build DeviceContext	commit \| commitdiff \| tree
2020-03-07	Berk Hess	Make shake work without graph	commit \| commitdiff \| tree
2020-03-04	Mark Abraham	Improve TPI handling	commit \| commitdiff \| tree
2020-03-02	Berk Hess	Fix center of mass motion removal with frozen atoms	commit \| commitdiff \| tree
2020-03-02	Artem Zhmurov	Update the message on whether update and constraints...	commit \| commitdiff \| tree
2020-03-02	Paul Bauer	Remove frozen atoms from VCM groups	commit \| commitdiff \| tree
2020-02-27	Pascal Merz	Loosen gmxapi stopsignaler test	commit \| commitdiff \| tree
2020-02-27	Pascal Merz	Extract and expose function to determine whether molecules...	commit \| commitdiff \| tree
2020-02-26	Szilárd Páll	Remove outdated PME-GPU limitation in user guide	commit \| commitdiff \| tree
2020-02-25	Magnus Lundborg	Fix out of sync checkpoint files in simulations sharing...	commit \| commitdiff \| tree
2020-02-24	Paul Bauer	Fix clang-6 image template	commit \| commitdiff \| tree
2020-02-20	Artem Zhmurov	Use CUDA float3 vector type instead of fvec in GPU...	commit \| commitdiff \| tree
2020-01-29	Paul Bauer	Workaround for Gitlab archive size	commit \| commitdiff \| tree
2020-01-29	Magnus Lundborg	More SIMD preparations in the FE calculations	commit \| commitdiff \| tree
2020-01-29	Paul Bauer	Add replacement for symbol table	commit \| commitdiff \| tree
2020-01-27	Mark Abraham	Remove element-size member fields	commit \| commitdiff \| tree
2020-01-27	Mark Abraham	Make NbnxnGpu class with constructor	commit \| commitdiff \| tree
2020-01-24	Szilárd Páll	Add target for offline PME OpenCL compilation	commit \| commitdiff \| tree
2020-01-24	Magnus Lundborg	Removed SC RPower 48 from FEP kernel	commit \| commitdiff \| tree
2020-01-17	Mark Abraham	Regularize nbnxm module doxygen	commit \| commitdiff \| tree
2020-01-17	Paul Bauer	Fix bad link in developer docs	commit \| commitdiff \| tree
2020-01-17	Berk Hess	Add check for shells and GPU update	commit \| commitdiff \| tree
2020-01-13	Paul Bauer	Revert "Exclude build-system files from CPack"	commit \| commitdiff \| tree
2020-01-13	Christoph Junghans	gmxManageMPI.cmake: convert MPI FLAGS to lists	commit \| commitdiff \| tree
2020-01-09	Mark Abraham	Clean up ewald module internals	commit \| commitdiff \| tree
2020-01-09	Mark Abraham	Split lines with many copyright years	commit \| commitdiff \| tree
2020-01-03	M. Eric Irrgang	Remove transitional links for online gmxapi Python...	commit \| commitdiff \| tree
2020-01-01	Paul Bauer	GROMACS 2020 release	commit \| commitdiff \| tree
2020-01-01	Erik Lindahl	Add link to paper explaining GROMOS twin-range issues.	commit \| commitdiff \| tree
2019-12-31	Mark Abraham	Avoid 386 O3 codegen bug even more	commit \| commitdiff \| tree
2019-12-31	Artem Zhmurov	Inform user why forcing GPU update is not possible	commit \| commitdiff \| tree
2019-12-31	Artem Zhmurov	Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...	commit \| commitdiff \| tree
2019-12-31	Artem Zhmurov	Fix gpuupdate matrix	commit \| commitdiff \| tree
2019-12-28	Artem Zhmurov	Change the behavior of the GPU update UI	commit \| commitdiff \| tree
2019-12-28	Mark Abraham	Merge "Merge origin/release-2019 into release-2020...	commit \| commitdiff \| tree
2019-12-28	Paul Bauer	Remove membed from features	commit \| commitdiff \| tree
2019-12-28	Mark Abraham	Remove support for ARMv7	commit \| commitdiff \| tree
2019-12-28	Mark Abraham	Stop testing ARMv7	commit \| commitdiff \| tree
2019-12-20	Szilárd Páll	Enable buffer ops when GMX_GPU_DD_COMMS is set	commit \| commitdiff \| tree
2019-12-19	Paul Bauer	Fix regressiontests failing with ctest	commit \| commitdiff \| tree
2019-12-18	Paul Bauer	Ignore build host for CI builds	commit \| commitdiff \| tree
2019-12-17	Mark Abraham	Fix that tests intended for multiple ranks run that way	commit \| commitdiff \| tree
2019-12-16	Szilárd Páll	Fix the GPU bonded stream with 1 PP + 1 PME rank	commit \| commitdiff \| tree
2019-12-16	Berk Hess	Use ListOfLists in gmx_mtop_t and gmx_localtop_t	commit \| commitdiff \| tree
2019-12-15	Christian Blau	Fix densityfitting stalling and energies	commit \| commitdiff \| tree
2019-12-14	Mark Abraham	Simplify gmxapi RPATH handling	commit \| commitdiff \| tree
2019-12-12	Mark Abraham	Merge "Merge branch 'origin/release-2020' into master"	commit \| commitdiff \| tree
2019-12-12	Artem Zhmurov	Allow using GPU update with DD and update groups	commit \| commitdiff \| tree
2019-12-11	Mark Abraham	Document DOMAINDECOMP(cr) correctly	commit \| commitdiff \| tree
2019-12-11	Paul Bauer	Test parallel mpi only with openmp	commit \| commitdiff \| tree
2019-12-04	Mark Abraham	Added OpenCL build to release matrix	commit \| commitdiff \| tree
2019-12-04	Mark Abraham	Removed unnecessary link_directories command for gtest	commit \| commitdiff \| tree
2019-11-29	Paul Bauer	Fix build error without thread or regular mpi	commit \| commitdiff \| tree
2019-11-29	Mark Abraham	Merge branch release-2019 into release-2020	commit \| commitdiff \| tree
2019-11-29	Artem Zhmurov	Rename some variables in GPU Update	commit \| commitdiff \| tree
2019-11-28	Paul Bauer	Check for using correct hwloc headers and runtime	commit \| commitdiff \| tree
2019-11-28	Artem Zhmurov	Clear device force buffer if it was reallocated	commit \| commitdiff \| tree
2019-11-27	Artem Zhmurov	Add method for coordinates scaling into GPU update...	commit \| commitdiff \| tree
2019-11-27	M. Eric Irrgang	Add gmxapi_extension tests to 'tests' target.	commit \| commitdiff \| tree
2019-11-27	Alan Gray	Event-based Dependency for GPU Force Halo Exchange	commit \| commitdiff \| tree
2019-11-26	Mark Abraham	Improve handling of task-assignment exceptions	commit \| commitdiff \| tree
2019-11-25	Alan Gray	Fix race condition in GPU X halo exchange with GPU...	commit \| commitdiff \| tree
2019-11-24	Christian Blau	InMemorySerializer with endianess swap.	commit \| commitdiff \| tree
2019-11-21	Mark Abraham	Merge branch release-2020	commit \| commitdiff \| tree
2019-11-21	Mark Abraham	New cool quote	commit \| commitdiff \| tree
2019-11-20	Artem Zhmurov	Add D2H copies for the checkpointing	commit \| commitdiff \| tree
2019-11-20	Artem Zhmurov	Move the copy of the velocities for the output closer...	commit \| commitdiff \| tree
2019-11-20	Berk Hess	Quiet pdb2gmx and use gmx_fatal	commit \| commitdiff \| tree
2019-11-20	M. Eric Irrgang	Remove stub content from gmxapi docs.	commit \| commitdiff \| tree
2019-11-16	Mark Abraham	Relaxed listed forces test tolerances	commit \| commitdiff \| tree
2019-11-06	Berk Hess	Deprecated sc-r-power=48	commit \| commitdiff \| tree
2019-11-04	Paul Bauer	Add build for clang-format	commit \| commitdiff \| tree
2019-11-04	Paul Bauer	Split up source code formatting scripts	commit \| commitdiff \| tree
2019-11-04	Teemu Murtola	Update clang-format config	commit \| commitdiff \| tree
2019-10-31	M. Eric Irrgang	Improve uniformity of OS X CMake configuration.	commit \| commitdiff \| tree
2019-10-31	M. Eric Irrgang	Restore CMake convenience targets for sample_restraint.	commit \| commitdiff \| tree
2019-10-31	Alan Gray	Remove dead code for nbnxm H2D coordinate copy event	commit \| commitdiff \| tree
2019-10-31	Alan Gray	Bug fix for event passed to GPU comm features	commit \| commitdiff \| tree
2019-10-31	Pascal Merz	Check for contradicting environment variables (modular...	commit \| commitdiff \| tree
2019-10-31	Mark Abraham	Tests for valid periodic actions	commit \| commitdiff \| tree
2019-10-29	M. Eric Irrgang	Disable its tests when sample_restraint is not the...	commit \| commitdiff \| tree
2019-10-29	M. Eric Irrgang	Decrease the maximum allowed Python version for gmxapi.	commit \| commitdiff \| tree
2019-10-29	Artem Zhmurov	Disable GPU update when coordinates swapping is enabled	commit \| commitdiff \| tree
2019-10-24	Berk Hess	Add bool useDomainDecomposition in mdrunner	commit \| commitdiff \| tree
2019-10-24	Berk Hess	Add gmx_mtop_interaction_count()	commit \| commitdiff \| tree
2019-10-23	ejjordan	Make t_nextnb an implementation detail	commit \| commitdiff \| tree
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