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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	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
2019-10-23	Pascal Merz	Correct for skewed box before domain decomposition...	commit \| commitdiff \| tree
2019-10-23	Alan Gray	Enable GPU Peer Access in GPU Utilities	commit \| commitdiff \| tree
2019-10-22	ejjordan	Remove unused functions from gmxpreprocess	commit \| commitdiff \| tree
2019-10-22	Berk Hess	Require -ei for essential dynamics	commit \| commitdiff \| tree
2019-10-22	ejjordan	Remove unused function generate_excls and make clean_excls...	commit \| commitdiff \| tree
2019-10-15	Berk Hess	Const correctness for genhydro	commit \| commitdiff \| tree
2019-10-15	Paul Bauer	Fix bug in preprocessing	commit \| commitdiff \| tree
2019-10-14	M. Eric Irrgang	Fix logic error in gmxapi.version.api_is_at_least().	commit \| commitdiff \| tree
2019-10-13	Mark Abraham	Ensure environment variable use does not give warnings	commit \| commitdiff \| tree
2019-10-12	Berk Hess	Add class FixedCapacityVector	commit \| commitdiff \| tree
2019-10-12	Artem Zhmurov	Centralize management of coordinates ready on GPU event	commit \| commitdiff \| tree
2019-10-08	Prashanth Kanduri	Fused two if branches with the same conditional	commit \| commitdiff \| tree
2019-10-02	Carsten Kutzner	Update the www link to the Doxygen documentation in...	commit \| commitdiff \| tree
2019-10-02	Berk Hess	Fix harmless OpenMP write race	commit \| commitdiff \| tree
2019-10-02	Mark Abraham	Improve PME testing	commit \| commitdiff \| tree
2019-10-01	Berk Hess	Use gmx::Range in domdec	commit \| commitdiff \| tree
2019-10-01	Artem Zhmurov	StatePropagatorDataGpu object to manage GPU forces...	commit \| commitdiff \| tree
2019-10-01	Mark Abraham	Fix icc warnings	commit \| commitdiff \| tree
2019-10-01	Berk Hess	Completely remove charge groups	commit \| commitdiff \| tree
2019-10-01	Paul Bauer	Fix chain ID handling in make_ndx	commit \| commitdiff \| tree
2019-10-01	Christoph Junghans	cmake: add missing header to legacy api	commit \| commitdiff \| tree
2019-10-01	Mark Abraham	Removed dependency on commrec of mdrun setup	commit \| commitdiff \| tree
2019-09-30	Carsten Kutzner	Move ForceProviders class into the gmx namespace	commit \| commitdiff \| tree
2019-09-30	Mark Abraham	Make a builder for DD	commit \| commitdiff \| tree
2019-09-30	Berk Hess	Remove charge group code from forcerec	commit \| commitdiff \| tree
2019-09-30	Szilárd Páll	Make the wait on PME GPU results conditional	commit \| commitdiff \| tree
2019-09-27	Mark Abraham	Improve MiMiC test implementation	commit \| commitdiff \| tree
2019-09-27	Mark Abraham	Fix gro file output with index groups	commit \| commitdiff \| tree
2019-09-27	Mark Abraham	Fix gro file output with index groups	commit \| commitdiff \| tree
2019-09-27	Mark Abraham	Remove leftover support for pre-9.0 CUDA	commit \| commitdiff \| tree
2019-09-24	Paul Bauer	Add test for noappend	commit \| commitdiff \| tree
2019-09-24	Mark Abraham	Fix no-MPI CUDA build	commit \| commitdiff \| tree
2019-09-24	Mark Abraham	Merge "Merge branch release-2019 into master"	commit \| commitdiff \| tree
2019-09-24	Mark Abraham	Fix clang unused-function warnings	commit \| commitdiff \| tree
2019-09-24	Paul Bauer	Add release notes for modular simulator	commit \| commitdiff \| tree
2019-09-23	Paul Bauer	Fix issues when PME rank request becomes negative	commit \| commitdiff \| tree
2019-09-23	Paul Bauer	Change MPI setup to communicate TPR as buffer	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Zero pressure and virial tensors at beginning of step	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Introduce FEP into modular simulator	commit \| commitdiff \| tree
2019-09-22	Christoph Junghans	workaround for rhel bug #1749463, cmake bug #18349	commit \| commitdiff \| tree
2019-09-22	Paul Bauer	Remove update flag again	commit \| commitdiff \| tree
2019-09-22	Berk Hess	Remove cgs_gl from gmx_domdec_comm_t	commit \| commitdiff \| tree
2019-09-20	Mark Abraham	Refactor to create a GpuTaskAssignments object	commit \| commitdiff \| tree
2019-09-19	Berk Hess	Remove bLocalCG from DD code	commit \| commitdiff \| tree
2019-09-19	Berk Hess	Remove obsolete make_exclusions_zone_cg()	commit \| commitdiff \| tree
2019-09-19	Christian Blau	Check input record also in tests	commit \| commitdiff \| tree
2019-09-19	Mark Abraham	Use GPU halo exchange only when compatible DD is available	commit \| commitdiff \| tree
2019-09-19	Mark Abraham	Further improve getDDGridSetup	commit \| commitdiff \| tree
2019-09-19	Paul Bauer	Add basic interface to run update on GPU	commit \| commitdiff \| tree
2019-09-19	Berk Hess	Add haveFreeEnergyWork to DomainLifetimeWorkload flags	commit \| commitdiff \| tree
2019-09-19	Christian Blau	Consistently change densityfitting spreading weight...	commit \| commitdiff \| tree
2019-09-18	Berk Hess	Added free-energy kernel performance note	commit \| commitdiff \| tree
2019-09-18	Berk Hess	Fix incorrect DD ndim assertion	commit \| commitdiff \| tree
2019-09-18	Pascal Merz	v-rescale thermostat for modular simulator	commit \| commitdiff \| tree
2019-09-18	Paul Bauer	Read TPR file body in buffer	commit \| commitdiff \| tree
2019-09-18	Alan Gray	GPU Force Halo Exchange	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix position pinning for modular simulator	commit \| commitdiff \| tree
2019-09-16	Berk Hess	Remove obsolete mdp option ns-type	commit \| commitdiff \| tree
2019-09-16	ejjordan	Add some cool quotes	commit \| commitdiff \| tree
2019-09-16	Paul Bauer	Formatting fixes for reference manual	commit \| commitdiff \| tree
2019-09-16	M. Eric Irrgang	Add gmxapi release notes.	commit \| commitdiff \| tree
2019-09-16	Alan Gray	GPU halo exchange	commit \| commitdiff \| tree
2019-09-16	Berk Hess	Add virtual site type 2FD	commit \| commitdiff \| tree
2019-09-16	Mark Abraham	Avoid short-range GPU operations with no work	commit \| commitdiff \| tree
2019-09-16	Berk Hess	Remove cut-off schemes from manual	commit \| commitdiff \| tree
2019-09-16	Szilárd Páll	Eliminate unnecessary GPU stream dependency call	commit \| commitdiff \| tree
2019-09-16	Berk Hess	Add option request 1D DD with 1 pulse	commit \| commitdiff \| tree
2019-09-16	Kevin Boyd	Remove group scheme from deprecated release notes	commit \| commitdiff \| tree
2019-09-15	Pascal Merz	Introduce the modular simulator	commit \| commitdiff \| tree
2019-09-15	Peter Kasson	Patch gmxapi for Python 3.7	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Normalize usage of GMXTOOLCHAINDIR in gmxapi setup.py	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Do not use gromacs-toolchain in darwin gmxapi builds.	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Update gmxapi setup.py	commit \| commitdiff \| tree
2019-09-12	Mark Abraham	Disable report-methods end-to-end test	commit \| commitdiff \| tree
2019-09-12	Szilárd Páll	Reorganize on-GPU PME force reduction flag handling	commit \| commitdiff \| tree
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