BioD PNPI Git Repos - alexxy/gromacs.git/search

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2018-10-03	Mark Abraham	Add end-to-end tests of energy minimization	commit \| commitdiff \| tree
2018-10-03	Mark Abraham	Basic modernization of md5 handling	commit \| commitdiff \| tree
2018-10-02	Mark Abraham	Reduce mdrun tests using group scheme	commit \| commitdiff \| tree
2018-10-01	Mark Abraham	Fix gcc-8 warnings about strings	commit \| commitdiff \| tree
2018-10-01	Mark Abraham	Add release notes for removing non-reproducible aspects	commit \| commitdiff \| tree
2018-10-01	Mark Abraham	Tests for md5 computation on open files	commit \| commitdiff \| tree
2018-09-29	Mark Abraham	Remove NVML support	commit \| commitdiff \| tree
2018-09-29	Mark Abraham	Stop ICC ICE	commit \| commitdiff \| tree
2018-09-28	Mark Abraham	Use more default initialization of mdrun structs	commit \| commitdiff \| tree
2018-09-28	Mark Abraham	Make some symbols in gmxpre-config.h always defined	commit \| commitdiff \| tree
2018-09-26	Mark Abraham	Clarify distinct paths for mdrun log file handling	commit \| commitdiff \| tree
2018-09-24	Mark Abraham	Fix Doxygen links	commit \| commitdiff \| tree
2018-09-23	Mark Abraham	Leak less from gromppp with cmap	commit \| commitdiff \| tree
2018-09-20	Mark Abraham	Update to test with clang-7	commit \| commitdiff \| tree
2018-09-18	Mark Abraham	Separated partitioning and dlb code within domdec	commit \| commitdiff \| tree
2018-09-18	Mark Abraham	Add not_null from GSL	commit \| commitdiff \| tree
2018-09-13	Mark Abraham	Eliminate main.h	commit \| commitdiff \| tree
2018-09-11	Mark Abraham	Replace C-style library file handling with RAII approaches	commit \| commitdiff \| tree
2018-09-11	Mark Abraham	Improve DD logging	commit \| commitdiff \| tree
2018-09-11	Mark Abraham	Replace readConformation with TopologyInformation	commit \| commitdiff \| tree
2018-09-09	Mark Abraham	Change TopologyInformation implementation	commit \| commitdiff \| tree
2018-09-07	Mark Abraham	Fix grompp memory leaks	commit \| commitdiff \| tree
2018-09-07	Mark Abraham	Minor fixes to GPU build system	commit \| commitdiff \| tree
2018-09-07	Mark Abraham	Separate simulation database used in tests	commit \| commitdiff \| tree
2018-09-05	Mark Abraham	Be quieter when failing to detect GPUs	commit \| commitdiff \| tree
2018-08-30	Mark Abraham	Update testing matrices for coverage and speed	commit \| commitdiff \| tree
2018-08-29	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-08-29	Mark Abraham	Move clang-tidy build	commit \| commitdiff \| tree
2018-08-28	Mark Abraham	Fix more clang-tidy issues	commit \| commitdiff \| tree
2018-08-27	Mark Abraham	Fix use of nullptr	commit \| commitdiff \| tree
2018-08-24	Mark Abraham	Fix build without TNG	commit \| commitdiff \| tree
2018-08-24	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-08-22	Mark Abraham	Fix handling of counter resets	commit \| commitdiff \| tree
2018-08-22	Mark Abraham	Permit PME on GPUs only for dynamical integrators	commit \| commitdiff \| tree
2018-08-21	Mark Abraham	Re-implemented mdrun -rerun tests	commit \| commitdiff \| tree
2018-08-21	Mark Abraham	Fix assertions for SD update	commit \| commitdiff \| tree
2018-08-14	Mark Abraham	Fix enforced rotation energy output	commit \| commitdiff \| tree
2018-08-05	Mark Abraham	Reform enforced rotation working data	commit \| commitdiff \| tree
2018-07-31	Mark Abraham	Clean up inputrec structs	commit \| commitdiff \| tree
2018-07-30	Mark Abraham	Fix CG with multiple domains	commit \| commitdiff \| tree
2018-07-18	Mark Abraham	Fix pre-submit matrix	commit \| commitdiff \| tree
2018-07-17	Mark Abraham	Update clang static analyzer to version 6	commit \| commitdiff \| tree
2018-07-16	Mark Abraham	Updated infrastructure for comparing mdrun output in...	commit \| commitdiff \| tree
2018-07-16	Mark Abraham	Replacement for pdb2gmx tests	commit \| commitdiff \| tree
2018-07-12	Mark Abraham	Bump minimum MSVC version to 2017	commit \| commitdiff \| tree
2018-07-11	Mark Abraham	Split TopologyInformation into its own header	commit \| commitdiff \| tree
2018-07-10	Mark Abraham	Add infrastructure for tools cleanup	commit \| commitdiff \| tree
2018-07-08	Mark Abraham	Clarify the implementation of selection -ofpdb output	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Use fewer gcc-4.8 configurations	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Fix warnings in internal xdr code	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Merge "Merge release-2018 into master"	commit \| commitdiff \| tree
2018-07-03	Mark Abraham	Fix clang CUDA build	commit \| commitdiff \| tree
2018-07-02	Mark Abraham	Remove some pieces from forcerec.h	commit \| commitdiff \| tree
2018-06-29	Mark Abraham	New quote from ISC2018	commit \| commitdiff \| tree
2018-06-25	Mark Abraham	Test both internal and external clFFT build in Jenkins	commit \| commitdiff \| tree
2018-06-25	Mark Abraham	Fix unused variable warnings	commit \| commitdiff \| tree
2018-06-22	Mark Abraham	Update energy and trajectory frame types	commit \| commitdiff \| tree
2018-06-14	Mark Abraham	Updated to prepare for 2018.3 release	commit \| commitdiff \| tree
2018-06-14	Mark Abraham	Version 2018.2	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Call Constraints::setConstraints with other setup code	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Fix premature reporting of action when GPUs are not...	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	Update top-level README	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Fixed documentation typo	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Bump lmfit support to version 7	commit \| commitdiff \| tree
2018-06-12	Mark Abraham	More fixes to suit gcc 8 for double build	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	Fixed enemat when .edr had no matching energy groups	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Improved docs for gmx mindist -pi	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
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