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2018-06-22	Mark Abraham	Update energy and trajectory frame types	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Call Constraints::setConstraints with other setup code	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Use initializer lists for Lincs and Task	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Use more containers and views for constraints code	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Bump lmfit support to version 7	commit \| commitdiff \| tree
2018-06-12	Mark Abraham	Prepare for GROMACS 2019 release notes	commit \| commitdiff \| tree
2018-06-06	Mark Abraham	Move IMD initialization and fuse DD setup	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make proper BoxDeformation class	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Separate flexible constraint counting	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make Constraints a proper class	commit \| commitdiff \| tree
2018-06-04	Mark Abraham	Update Awh initialization and lifetime management	commit \| commitdiff \| tree
2018-06-04	Mark Abraham	Remove redundant shell-code fatal errors	commit \| commitdiff \| tree
2018-05-25	Mark Abraham	Clean up force.h and its use	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Remove bDomDec from t_forcerec	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Move responsibility for bonded threading decomposition	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Relocate GPU initialization for PME	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Reform Ewald-module cmake handling	commit \| commitdiff \| tree
2018-05-23	Mark Abraham	Clean up PME testing	commit \| commitdiff \| tree
2018-05-04	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-05-04	Mark Abraham	More const correctness	commit \| commitdiff \| tree
2018-05-03	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-04-26	Mark Abraham	Revert "Tweak PME run mode checks"	commit \| commitdiff \| tree
2018-04-25	Mark Abraham	Refactor SD update	commit \| commitdiff \| tree
2018-04-18	Mark Abraham	Introduce gmx_used_in_debug	commit \| commitdiff \| tree
2018-04-17	Mark Abraham	Shift per-step control logic to do_md	commit \| commitdiff \| tree
2018-04-17	Mark Abraham	Break apart update_constraints	commit \| commitdiff \| tree
2018-04-16	Mark Abraham	Updated mdrun comparison infrastructure	commit \| commitdiff \| tree
2018-04-13	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-04-13	Mark Abraham	Clean up constraints code	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Remove use of where(), if DEBUG etc.	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Reorganize energy evaluation for EM	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Simplified handling of simulation runners	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Create gromacs/mdrun module and move code there	commit \| commitdiff \| tree
2018-04-04	Mark Abraham	Quiet checkpoint reading	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Remove leftover mention of twin-range scheme	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Free more memory in grompp and mdrun	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	Clarified mdp options relating to bonds	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	More gcc-8 fixes for POWER	commit \| commitdiff \| tree
2018-03-22	Mark Abraham	Updated to prepare for 2018.2 release	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Version 2018.1	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Update release notes for 2018.1	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Add helper function to make a vector from an ArrayRef	commit \| commitdiff \| tree
2018-03-19	Mark Abraham	Fix VSX SIMD with gcc 8	commit \| commitdiff \| tree
2018-03-14	Mark Abraham	Make a persistent physical node communicator	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Add more const to uses of t_commrec and t_inputrec	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Introduce constrain_shake	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-03-12	Mark Abraham	Test gcc-6 and cuda-9.0	commit \| commitdiff \| tree
2018-03-06	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-03-06	Mark Abraham	Fixed dvdlambda for SHAKE + FE	commit \| commitdiff \| tree
2018-02-28	Mark Abraham	Moved and removed constraint code	commit \| commitdiff \| tree
2018-02-28	Mark Abraham	Reorganized constraint code	commit \| commitdiff \| tree
2018-02-27	Mark Abraham	Fix GPU utils test	commit \| commitdiff \| tree
2018-02-26	Mark Abraham	Permit define .mdp field to assign values	commit \| commitdiff \| tree
2018-02-26	Mark Abraham	Organize for recording 2016-era release notes and add...	commit \| commitdiff \| tree
2018-02-21	Mark Abraham	Enhanced docs of pimpl pointer helper	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Remove cycle suppression	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Disallowed change of ensemble for checkpoint restart	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Bumped patch version for next release	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Merge branch release-2018 into master	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Version 2016.5	commit \| commitdiff \| tree
2018-02-15	Mark Abraham	Use struct for checkpoint header contents	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Remove read_checkpoint_state	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Use std::vector for checkpoint outputfiles	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Fix bug in checkpoint error checking	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Prepare release notes for 2018.1	commit \| commitdiff \| tree
2018-02-13	Mark Abraham	Use death test only when supported	commit \| commitdiff \| tree
2018-02-13	Mark Abraham	Separate multisim from commrec	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Remove commrec from hardware detection	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Analyse threads on node before setting affinities	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Fix reading old force field files	commit \| commitdiff \| tree
2018-02-09	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-02-08	Mark Abraham	Use more portable python shebangs	commit \| commitdiff \| tree
2018-02-08	Mark Abraham	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2018-02-08	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-08	Mark Abraham	Merge "Merge branch 'release-2018' into master"	commit \| commitdiff \| tree
2018-02-06	Mark Abraham	Prevent log file energy average printing dividing by...	commit \| commitdiff \| tree
2018-02-06	Mark Abraham	Use isfinite unambiguously	commit \| commitdiff \| tree
2018-01-30	Mark Abraham	Replace macros for multi-sim	commit \| commitdiff \| tree
2018-01-30	Mark Abraham	Update GoogleTest to 1.8.0	commit \| commitdiff \| tree
2018-01-27	Mark Abraham	Remove unused declaration	commit \| commitdiff \| tree
2018-01-25	Mark Abraham	Remove unused fields of t_commrec	commit \| commitdiff \| tree
2018-01-25	Mark Abraham	Reduced includes of common headers in headers	commit \| commitdiff \| tree
2018-01-25	Mark Abraham	Removed mdrun -multi	commit \| commitdiff \| tree
2018-01-24	Mark Abraham	Change multi-sim tests to use -multidir	commit \| commitdiff \| tree
2018-01-24	Mark Abraham	Remove gmx_inline	commit \| commitdiff \| tree
2018-01-24	Mark Abraham	Teach include sorter to ignore cmake-test files	commit \| commitdiff \| tree
2018-01-24	Mark Abraham	Move Windows icc config to post-submit testing	commit \| commitdiff \| tree
2018-01-24	Mark Abraham	Replace gmx_bool with bool in bitmask functions	commit \| commitdiff \| tree
2018-01-23	Mark Abraham	Remove support for implicit solvation	commit \| commitdiff \| tree
2018-01-23	Mark Abraham	Remove topology support for implicit solvation	commit \| commitdiff \| tree
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