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2021-10-24	Kevin Boyd	Update release notes for gmx msd and clear some TODOs	commit \| commitdiff \| tree
2021-04-13	Kevin Boyd	Replace static trajectoryanalysismoduledata methods...	commit \| commitdiff \| tree
2021-04-13	Kevin Boyd	Add basic position restraints test	commit \| commitdiff \| tree
2021-04-12	Kevin Boyd	Prepare SelectionCollection for parallel analysis	commit \| commitdiff \| tree
2021-04-10	Kevin Boyd	Clean up leaks	commit \| commitdiff \| tree
2021-03-29	Kevin Boyd	Remove unused LSAN suppressions	commit \| commitdiff \| tree
2021-03-22	Kevin Boyd	Clean up leaks in t_inputrec	commit \| commitdiff \| tree
2021-03-16	Kevin Boyd	Migrate gmx msd to the trajectoryanalysis framework	commit \| commitdiff \| tree
2021-03-14	Kevin Boyd	Fix leak in cpp_opts	commit \| commitdiff \| tree
2021-01-05	Kevin Boyd	Fix broken random seed generation.	commit \| commitdiff \| tree
2021-01-05	Kevin Boyd	Fix broken random seed generation.	commit \| commitdiff \| tree
2020-07-29	Kevin Boyd	Fix undefined behavior flagged by UBSAN	commit \| commitdiff \| tree
2020-07-08	Kevin Boyd	Use signed arithmetic in enumeration helper	commit \| commitdiff \| tree
2020-07-08	Kevin Boyd	Enforce unsigned type in flags.	commit \| commitdiff \| tree
2020-07-07	Kevin Boyd	Fix unsigned integer overflow bug in spline tables	commit \| commitdiff \| tree
2020-07-07	Kevin Boyd	Add stricter ASAN checks	commit \| commitdiff \| tree
2020-07-06	Kevin Boyd	Avoid overflow in RNG	commit \| commitdiff \| tree
2020-07-03	Kevin Boyd	Fix segfault in gmx genrestr.	commit \| commitdiff \| tree
2020-06-23	Kevin Boyd	[WIP] Run regression tests under ASAN	commit \| commitdiff \| tree
2020-06-08	Kevin Boyd	Replace nbnxn_buffer_flags_t with vector	commit \| commitdiff \| tree
2020-05-24	Kevin Boyd	Clean up grompp memory leaks in rotation and pull structures.	commit \| commitdiff \| tree
2020-05-23	Kevin Boyd	Fix small typo in gmx 2020 release notes	commit \| commitdiff \| tree
2020-04-08	Kevin Boyd	Fix line overrun in log file	commit \| commitdiff \| tree
2019-09-19	Kevin Boyd	Remove note about cutoff-scheme from mdrun docs	commit \| commitdiff \| tree
2019-09-16	Kevin Boyd	Remove group scheme from deprecated release notes	commit \| commitdiff \| tree
2019-07-25	Kevin Boyd	Add transpose operation to Matrix3x3	commit \| commitdiff \| tree
2019-07-23	Kevin Boyd	Modernize syntax of enable_if and traits to use _t...	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	Kevin Boyd	Clean up gmx solvate	commit \| commitdiff \| tree
2019-07-10	Kevin Boyd	Add implicit conversion of mdspan-containing types...	commit \| commitdiff \| tree
2019-07-05	Kevin Boyd	Change error message when attempting to offload to...	commit \| commitdiff \| tree
2019-07-03	Kevin Boyd	Updates to math/vec.h	commit \| commitdiff \| tree
2019-07-03	Kevin Boyd	Move more tools out of gmxana	commit \| commitdiff \| tree
2019-07-02	Kevin Boyd	Add mdspan basic elementwise math	commit \| commitdiff \| tree
2019-07-02	Kevin Boyd	Add function for calculating 3x3 matrix determinant	commit \| commitdiff \| tree
2019-07-02	Kevin Boyd	Remove references to ecutsGROUP	commit \| commitdiff \| tree
2019-06-30	Kevin Boyd	Remove group scheme checks from runner	commit \| commitdiff \| tree
2019-06-27	Kevin Boyd	Use random water removal in gmx solvate	commit \| commitdiff \| tree
2019-02-09	Kevin Boyd	Use more vector in selection index groups structs	commit \| commitdiff \| tree
2019-01-21	Kevin Boyd	Convert gmx_update_t to C++	commit \| commitdiff \| tree
2019-01-18	Kevin Boyd	Add tests for gmx mindist	commit \| commitdiff \| tree
2019-01-18	Kevin Boyd	Move non-analysis tools from gmxana to gmxpreprocess	commit \| commitdiff \| tree
2019-01-15	Kevin Boyd	Fix tiny leak in pleasecite.cpp	commit \| commitdiff \| tree
2019-01-14	Kevin Boyd	Partial conversion of gmx msd to std::vector	commit \| commitdiff \| tree
2019-01-13	Kevin Boyd	Fix small leak in constraints	commit \| commitdiff \| tree
2019-01-13	Kevin Boyd	Add grompp check for usage of "define" field in mdp	commit \| commitdiff \| tree
2019-01-09	Kevin Boyd	Clean up thread teardown	commit \| commitdiff \| tree
2019-01-09	Kevin Boyd	Clean up PME load balancing struct	commit \| commitdiff \| tree
2019-01-07	Kevin Boyd	Clean up ekind struct	commit \| commitdiff \| tree
2019-01-06	Kevin Boyd	Convert t_vcm to C++, plugging a memory leak	commit \| commitdiff \| tree
2019-01-02	Kevin Boyd	Free topology in non-DD simulations	commit \| commitdiff \| tree
2018-12-31	Kevin Boyd	Only report intra-sim communication with multiple ranks	commit \| commitdiff \| tree
2018-12-31	Kevin Boyd	Free more memory in constraints cleanup	commit \| commitdiff \| tree
2018-12-28	Kevin Boyd	Change t_extmass pointers to std::vector	commit \| commitdiff \| tree
2018-12-28	Kevin Boyd	Convert gmx_stochd_t to C++	commit \| commitdiff \| tree
2018-12-27	Kevin Boyd	Use std::vector for trotter_seq	commit \| commitdiff \| tree
2018-12-27	Kevin Boyd	Make all thread-mpi threads release cr structure	commit \| commitdiff \| tree
2018-12-27	Kevin Boyd	Remove unused function declarations in update.h	commit \| commitdiff \| tree
2018-12-26	Kevin Boyd	Fix small leaks in do_md cleanup	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Free global_stat at end of do_md	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Call wallcycle counter cleanup function	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Fix leak in legacymdrunoptions	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Fix small leak in forcerec	commit \| commitdiff \| tree
2018-12-17	Kevin Boyd	Fix memory leaks in ns cleanup	commit \| commitdiff \| tree
2018-12-17	Kevin Boyd	Fix memory leak at end of do_md	commit \| commitdiff \| tree
2018-11-11	Kevin Boyd	Add testing utility for in-place modification of input...	commit \| commitdiff \| tree
2018-10-29	Kevin Boyd	Add constructor for t_corr in gmx_msd	commit \| commitdiff \| tree
2018-09-27	Kevin Boyd	Reduce preprocessor dependency in resourcedivision.cpp	commit \| commitdiff \| tree
2018-09-17	Kevin Boyd	Added basic tests for gmx msd	commit \| commitdiff \| tree
2018-09-03	Kevin Boyd	Correct info in Berendsen p-coupling mdp option	commit \| commitdiff \| tree
2018-09-02	Kevin Boyd	Fixed bug reporting initial DLB state	commit \| commitdiff \| tree
2018-08-10	Kevin Boyd	Added physical validation document to the dev manual.	commit \| commitdiff \| tree
2018-08-06	Kevin Boyd	Fix gmx solvate topology updating	commit \| commitdiff \| tree
2018-08-04	Kevin Boyd	Support hwloc 2.x.x	commit \| commitdiff \| tree
2018-07-31	Kevin Boyd	Report up to date hwloc version information	commit \| commitdiff \| tree
2018-07-29	Kevin Boyd	Fixed syntax error in make_gromos_rtp.py	commit \| commitdiff \| tree
2018-06-14	Kevin Boyd	Changed documentation on common errors during minimization	commit \| commitdiff \| tree
2018-06-06	Kevin Boyd	Added to PME on GPU information in mdrun performance	commit \| commitdiff \| tree
2018-06-01	Kevin Boyd	Cosmetic fixes to mdp documentation	commit \| commitdiff \| tree
2018-05-23	Kevin Boyd	Removed "XXX non-matching atom names" Martini statement.	commit \| commitdiff \| tree
2018-05-22	Kevin Boyd	Cosmetic documentation changes	commit \| commitdiff \| tree
2018-05-22	Kevin Boyd	Minor fixes to mdrun performance documentation	commit \| commitdiff \| tree

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