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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
2019-10-02	Paul Bauer	GROMACS version 2019.4	commit \| commitdiff \| tree
2019-10-01	Berk Hess	Always output correct kinetic at last step	commit \| commitdiff \| tree
2019-10-01	Pascal Merz	Output correct kinetic at last step (modular simulator)	commit \| commitdiff \| tree
2019-09-27	Berk Hess	Fix location of angle in vsite figure	commit \| commitdiff \| tree
2019-09-27	Mark Abraham	Add tests for editconf file conversion with indexing	commit \| commitdiff \| tree
2019-09-26	Paul Bauer	Revert "Remove update flag again"	commit \| commitdiff \| tree
2019-09-25	Paul Bauer	GROMACS 2020 first beta release	commit \| commitdiff \| tree
2019-09-25	Mark Abraham	Fix log file flag output	commit \| commitdiff \| tree
2019-09-24	Magnus Lundborg	Add .part0001. to files from the first run with -noappend.	commit \| commitdiff \| tree
2019-09-24	Paul Bauer	Merge branch release-2019 into master	commit \| commitdiff \| tree
2019-09-23	Christian Blau	Grompp error for mismatching nst for energy calulation...	commit \| commitdiff \| tree
2019-09-23	Christian Blau	Amendments to density fitting manual section	commit \| commitdiff \| tree
2019-09-23	Mark Abraham	Fixes to broken CUDA compiler flags	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Make CheckpointHelper safer and easier to use	commit \| commitdiff \| tree
2019-09-18	Christian Blau	Add mdp option documentation for density fitting.	commit \| commitdiff \| tree
2019-09-17	Berk Hess	Fix todos for update groups	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix modular simulator MPI bugs	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Make modular simulator the default code path for md...	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix force element	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Enable checkpointing for modular simulator	commit \| commitdiff \| tree
2019-09-15	M. Eric Irrgang	Import gmxapi docs to main GROMACS docs directory.	commit \| commitdiff \| tree
2019-09-13	Paul Bauer	Add list of unsupported functions in 2020	commit \| commitdiff \| tree
2019-09-13	Berk Hess	Add nbnxm kernel benchmark tool	commit \| commitdiff \| tree
2019-09-12	Berk Hess	Updated mdp documentation for group scheme removal	commit \| commitdiff \| tree
2019-09-12	Christian Blau	Manual entry for density guided simulations	commit \| commitdiff \| tree
2019-09-12	Erik Lindahl	Added SIMD cbrt and invcbrt functions	commit \| commitdiff \| tree
2019-09-11	Paul Bauer	Disable false positive warning in ICC and MSVC	commit \| commitdiff \| tree
2019-09-10	Magnus Lundborg	More templating of gmx_nb_free_energy_kernel()	commit \| commitdiff \| tree
2019-09-10	Szilárd Páll	Eliminate raw force flags in do_force_lowlevel()	commit \| commitdiff \| tree
2019-09-10	Mark Abraham	Use more RAII semantics with t_commrec	commit \| commitdiff \| tree
2019-09-09	Berk Hess	Extract Cartesian data from DDRankSetup	commit \| commitdiff \| tree
2019-09-09	Christian Blau	Adding every N-steps option to densityfitting	commit \| commitdiff \| tree
2019-09-04	Szilárd Páll	Centralize more MD/force shedule flags	commit \| commitdiff \| tree
2019-09-02	Berk Hess	Fix incorrect rvdw on GPU with rvdw<rcoulomb	commit \| commitdiff \| tree
2019-08-30	Christian Blau	Constructing local atom sets for density fitting	commit \| commitdiff \| tree
2019-08-30	Mark Abraham	Fix build matrices	commit \| commitdiff \| tree
2019-08-29	Erik Lindahl	Some quotes I bumped into last week	commit \| commitdiff \| tree
2019-08-28	Paul Bauer	Have selections available for mdrun only	commit \| commitdiff \| tree
2019-08-28	Mark Abraham	Improved usability of grompp by rejecting more invalid...	commit \| commitdiff \| tree
2019-08-26	Mark Abraham	Make FEP rerun tests cover the intended lambda space	commit \| commitdiff \| tree
2019-08-26	Mark Abraham	Fix pairlist bug	commit \| commitdiff \| tree
2019-08-23	Erik Lindahl	Default to AVX2_256 SIMD for Zen2	commit \| commitdiff \| tree
2019-08-22	Mark Abraham	Fix release matrix	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Convert test infrastructure targets to static library...	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Add libgromacs dependency to gpu_utilstest_cuda target.	commit \| commitdiff \| tree
2019-08-06	Mark Abraham	Fix for MSVC+CUDA	commit \| commitdiff \| tree
2019-08-02	Berk Hess	Made gmx disre work with non-consecutively labeled...	commit \| commitdiff \| tree
2019-08-02	Pascal Merz	Introduce Simulator base class	commit \| commitdiff \| tree
2019-08-02	M. Eric Irrgang	Reduce conflicts with external googletest files.	commit \| commitdiff \| tree
2019-07-23	Mark Abraham	Update developer guide	commit \| commitdiff \| tree
2019-07-11	Mark Abraham	Fix pre-submit build matrix and description	commit \| commitdiff \| tree
2019-07-11	Kevin Boyd	Use const views in matrix determinant calculation	commit \| commitdiff \| tree
2019-07-11	Kevin Boyd	Add trace functionality to 3x3 matrices	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Get rid of clang-tidy warning in do_md/rerun/mimic	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Remove dependence of compute_globals on t_state	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Make relax_shell_flexcon independent of t_state	commit \| commitdiff \| tree
2019-07-11	Kevin Boyd	Clean up gmx solvate	commit \| commitdiff \| tree
2019-07-10	Kevin Boyd	Add implicit conversion of mdspan-containing types...	commit \| commitdiff \| tree
2019-07-10	M. Eric Irrgang	gmxapi Python package documentation layout.	commit \| commitdiff \| tree
2019-07-09	Paul Bauer	Fix link to acpype repository	commit \| commitdiff \| tree
2019-07-09	Paul Bauer	Fix postsubmit	commit \| commitdiff \| tree
2019-07-08	Paul Bauer	Fix issues found by clang-tidy 7	commit \| commitdiff \| tree
2019-07-08	Mark Abraham	Fix hwloc and sphinx detection	commit \| commitdiff \| tree
2019-07-08	Mark Abraham	Test specific hwloc versions	commit \| commitdiff \| tree
2019-07-05	Mark Abraham	Improve tests of index block construction	commit \| commitdiff \| tree
2019-07-04	Mark Abraham	Fix clang-tidy-7 issues	commit \| commitdiff \| tree
2019-07-02	Kevin Boyd	Add mdspan basic elementwise math	commit \| commitdiff \| tree
2019-07-02	M. Eric Irrgang	Update gmxapi test fixtures.	commit \| commitdiff \| tree
2019-07-02	Paul Bauer	Fix bug in gmx xpm2ps	commit \| commitdiff \| tree
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