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2019-12-27	Paul Bauer	Merge origin/release-2019 into release-2020	commit \| commitdiff \| tree
2019-12-27	Artem Zhmurov	Clean bad auto-format in decidegpuusage doxygen comments	commit \| commitdiff \| tree
2019-12-23	Paul Bauer	Add files for Gitlab CI	commit \| commitdiff \| tree
2019-12-23	Paul Bauer	Prepare for GROMACS 2019.6	commit \| commitdiff \| tree
2019-12-23	Paul Bauer	GROMACS version 2019.5	commit \| commitdiff \| tree
2019-12-23	Paul Bauer	Revert "Fix that tests intended for multiple ranks...	commit \| commitdiff \| tree
2019-12-20	Paul Bauer	GROMACS 2020 release candidate	commit \| commitdiff \| tree
2019-12-19	Alan Gray	Fix PME tuning issue when PME-PP communications are...	commit \| commitdiff \| tree
2019-12-19	Szilárd Páll	PP-PME load balancing improvements	commit \| commitdiff \| tree
2019-12-18	Szilárd Páll	Allow x D2H to overlap with GPU force compute	commit \| commitdiff \| tree
2019-12-18	Berk Hess	Change grompp decoupling SD warning to note	commit \| commitdiff \| tree
2019-12-18	Paul Bauer	Add ability to set OMP and tMPI thread for ctest	commit \| commitdiff \| tree
2019-12-13	Paul Bauer	Check for using correct hwloc headers and runtime	commit \| commitdiff \| tree
2019-12-11	Artem Zhmurov	Clarify what setting zero to some output mdp options...	commit \| commitdiff \| tree
2019-12-11	M. Eric Irrgang	gmxapi landing page update.	commit \| commitdiff \| tree
2019-12-07	M. Eric Irrgang	Finalize gmxapi 0.1	commit \| commitdiff \| tree
2019-12-06	Mark Abraham	Avoid 386 O3 codegen bug	commit \| commitdiff \| tree
2019-12-06	M. Eric Irrgang	Add notes on MPI with gmxapi Python package.	commit \| commitdiff \| tree
2019-12-06	Artem Zhmurov	Pass array ref instead of casting to basic array in...	commit \| commitdiff \| tree
2019-12-06	Christian Blau	Change arbitrary units to counts in RMSD distance distributi...	commit \| commitdiff \| tree
2019-12-06	Mark Abraham	Provide more feedback when listed forces tests fail	commit \| commitdiff \| tree
2019-12-06	M. Eric Irrgang	gmxapi Python package usage prose.	commit \| commitdiff \| tree
2019-12-06	M. Eric Irrgang	Improve pytest fixtures for directory management.	commit \| commitdiff \| tree
2019-12-05	Christian Blau	Relax cross-correlation test precision	commit \| commitdiff \| tree
2019-12-03	Paul Bauer	Third beta release of GROMACS 2020	commit \| commitdiff \| tree
2019-12-03	Paul Bauer	Revert "Enable GPU update with DD when GPU comm features...	commit \| commitdiff \| tree
2019-12-03	Paul Bauer	Fix nightly build by correctly defining several	commit \| commitdiff \| tree
2019-12-03	Alan Gray	Enable GPU update with DD when GPU comm features are...	commit \| commitdiff \| tree
2019-12-02	Berk Hess	Add check for coupled constraints for CUDA update	commit \| commitdiff \| tree
2019-12-02	Berk Hess	Extract LINCS CUDA helper functions	commit \| commitdiff \| tree
2019-12-01	Paul Bauer	Use DOI for citing in reference manual section	commit \| commitdiff \| tree
2019-12-01	Mark Abraham	Further improve taskassignment exception handling	commit \| commitdiff \| tree
2019-11-29	Paul Bauer	Fix unaligned access with AVX512	commit \| commitdiff \| tree
2019-11-29	Artem Zhmurov	Print OpenCL error info in case of failed assertion...	commit \| commitdiff \| tree
2019-11-28	Paul Bauer	Fix postsubmit	commit \| commitdiff \| tree
2019-11-28	Christian Blau	Fix check-pointing for density guided simulations	commit \| commitdiff \| tree
2019-11-26	Mark Abraham	Relax tolerance for bd tests	commit \| commitdiff \| tree
2019-11-26	Paul Bauer	Fix unused variable warning in ewald code	commit \| commitdiff \| tree
2019-11-26	Berk Hess	Fix issues with AWH with periodic pulling	commit \| commitdiff \| tree
2019-11-25	Christian Blau	Fix duplicate CONNECT records in pdb files	commit \| commitdiff \| tree
2019-11-25	Artem Zhmurov	Use same matrix for Parrinello-Rahman and Berendsen...	commit \| commitdiff \| tree
2019-11-25	Christian Blau	Read mrc density map format with all endianesses.	commit \| commitdiff \| tree
2019-11-25	Christian Blau	Check mrc header for sanity	commit \| commitdiff \| tree
2019-11-25	Artem Zhmurov	Fix index mapping issue with LINCS on GPU	commit \| commitdiff \| tree
2019-11-20	Paul Bauer	Merge 'origin/release-2019' into release-2020	commit \| commitdiff \| tree
2019-11-20	Mark Abraham	Quiet uninitialized variable warning with clang 9	commit \| commitdiff \| tree
2019-11-17	Szilárd Páll	Trigger ocl_nbnxm_kernels target with clang-tidy	commit \| commitdiff \| tree
2019-11-17	M. Eric Irrgang	Remove extraneous file.	commit \| commitdiff \| tree
2019-11-17	M. Eric Irrgang	Add transitional links for online gmxapi Python package...	commit \| commitdiff \| tree
2019-11-17	M. Eric Irrgang	Improve gmxapi Dockerfiles.	commit \| commitdiff \| tree
2019-11-17	Szilárd Páll	Fix clang-tidy 8 warnings in OpenCL nbnxm kernels	commit \| commitdiff \| tree
2019-11-16	Mark Abraham	Stop testing that hwloc cache-size detection works...	commit \| commitdiff \| tree
2019-11-14	Paul Bauer	Fix formatting error	commit \| commitdiff \| tree
2019-11-13	Erik Lindahl	Updated physical constants to CODATA 2018	commit \| commitdiff \| tree
2019-11-11	M. Eric Irrgang	Achieve gmxapi fr15.	commit \| commitdiff \| tree
2019-11-11	M. Eric Irrgang	Updates to gmxapi FR15 acceptance test.	commit \| commitdiff \| tree
2019-11-11	M. Eric Irrgang	Update notes and tests regarding gmxapi acceptance...	commit \| commitdiff \| tree
2019-11-09	Alan Gray	Modernize naming in GPU buffer ops kernels	commit \| commitdiff \| tree
2019-11-09	ejjordan	Fix mdp parameter handling in mdrun tests	commit \| commitdiff \| tree
2019-11-08	M. Eric Irrgang	Fix bug introduced by clang-format reformat.	commit \| commitdiff \| tree
2019-11-07	Paul Bauer	Apply clang-format to source tree	commit \| commitdiff \| tree
2019-11-06	Erik Lindahl	Work around broken Apple compilers in Mac OS 10.15	commit \| commitdiff \| tree
2019-11-04	M. Eric Irrgang	Update gmxapi Python documentation instructions.	commit \| commitdiff \| tree
2019-11-03	M. Eric Irrgang	Update Sphinx link.	commit \| commitdiff \| tree
2019-11-03	M. Eric Irrgang	Fix typos.	commit \| commitdiff \| tree
2019-11-01	Paul Bauer	Second beta release of GROMACS 2020	commit \| commitdiff \| tree
2019-11-01	Christian Blau	Fix cross-correlation calculation instability	commit \| commitdiff \| tree
2019-11-01	Szilárd Páll	Rename reference checksum generating target	commit \| commitdiff \| tree
2019-11-01	Szilárd Páll	Use "-" in checksum-related version suffix	commit \| commitdiff \| tree
2019-11-01	Szilárd Páll	Improve workload data structures' docs	commit \| commitdiff \| tree
2019-11-01	Alan Gray	Remove energy step dependence on GPU force buffer ops	commit \| commitdiff \| tree
2019-11-01	Berk Hess	Add haveEwaldSurfaceContribution to SimulationWorkload	commit \| commitdiff \| tree
2019-11-01	M. Eric Irrgang	Normalize sample_restraint target names.	commit \| commitdiff \| tree
2019-11-01	Paul Bauer	Prepare for 2020 beta 2	commit \| commitdiff \| tree
2019-11-01	Paul Bauer	Add validation of tarball builds	commit \| commitdiff \| tree
2019-10-31	M. Eric Irrgang	Allow validation of the generated CMake toolchain file.	commit \| commitdiff \| tree
2019-10-31	Paul Bauer	Use type of explicit size in inmemoryserializer	commit \| commitdiff \| tree
2019-10-29	Pascal Merz	Fix compatibility check of modular simulator	commit \| commitdiff \| tree
2019-10-29	Berk Hess	Add mdrun GPU update documentation	commit \| commitdiff \| tree
2019-10-29	Berk Hess	Fix Ewald dipole correction with GPU update	commit \| commitdiff \| tree
2019-10-29	Paul Bauer	Merge "Merge branch 'release-2019' into master"	commit \| commitdiff \| tree
2019-10-29	Paul Bauer	Merge branch 'release-2019' into master	commit \| commitdiff \| tree
2019-10-29	Alan Gray	Explicitly destroy PME-PP GPU communication object	commit \| commitdiff \| tree
2019-10-28	M. Eric Irrgang	Update bundled pybind.	commit \| commitdiff \| tree
2019-10-27	M. Eric Irrgang	Fix CMake message typo.	commit \| commitdiff \| tree
2019-10-27	Pascal Merz	Enable forced rotation for modular simulator	commit \| commitdiff \| tree
2019-10-23	M. Eric Irrgang	Suppress some output when sample_restraint is built...	commit \| commitdiff \| tree
2019-10-23	Pascal Merz	Adapt enum to style convention (modular simulator)	commit \| commitdiff \| tree
2019-10-23	Pascal Merz	Small improvement to EnergyElement (modular simulator)	commit \| commitdiff \| tree
2019-10-22	Pascal Merz	Fix DomDec step (modular simulator)	commit \| commitdiff \| tree
2019-10-22	Pascal Merz	Fix PmeLoadBalanceHelper initialization (modular simulator)	commit \| commitdiff \| tree
2019-10-21	M. Eric Irrgang	Add trajectory output to mdrun operation.	commit \| commitdiff \| tree
2019-10-18	Berk Hess	Update grompp cutoff-scheme warnings	commit \| commitdiff \| tree
2019-10-16	Szilárd Páll	Make the wait on nonbonded GPU results conditional	commit \| commitdiff \| tree
2019-10-15	M. Eric Irrgang	Add generic check for gmxapi support library to Python...	commit \| commitdiff \| tree
2019-10-09	Berk Hess	Increase spc minimization test tolerance	commit \| commitdiff \| tree
2019-10-09	Berk Hess	Fix random energy and virial with PME on GPU on a PME...	commit \| commitdiff \| tree
2019-10-03	M. Eric Irrgang	Build gmxapi documentation in main GROMACS documentation.	commit \| commitdiff \| tree
2019-10-02	Paul Bauer	Fix failures in clang-8 nightly build	commit \| commitdiff \| tree
2019-10-02	Paul Bauer	Prepare for 2019.5	commit \| commitdiff \| tree
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