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2021-04-14	Paul Bauer	Modernize wallcycle counting	commit \| commitdiff \| tree
2021-04-02	Paul Bauer	Replace gmx_mtop_ilistloop_all	commit \| commitdiff \| tree
2021-04-02	Paul Bauer	Make FileOptionTypes enum class	commit \| commitdiff \| tree
2021-04-01	Paul Bauer	Remove dead code in sasa module	commit \| commitdiff \| tree
2021-03-31	Paul Bauer	Move cluster methods to its own file	commit \| commitdiff \| tree
2021-03-30	Paul Bauer	Fix some include guards in gmx ana	commit \| commitdiff \| tree
2021-03-26	Paul Bauer	Change logic for checksumming availability	commit \| commitdiff \| tree
2021-03-24	Paul Bauer	Inline wallcycle counting functions	commit \| commitdiff \| tree
2021-03-24	Paul Bauer	Use TextWriter in msd tests	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Bulk change to const ref for mtop	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Make wallcycle comments proper doxygen	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Remove mdatoms from forceprovider call signature	commit \| commitdiff \| tree
2021-03-18	Paul Bauer	Add wallcycle counting tests	commit \| commitdiff \| tree
2021-03-17	Paul Bauer	Fix errors overlooked in gmx msd changes	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Add subcycle counting to MPI build	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Move M_PI definition to math/units.h	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Add another cool quote.	commit \| commitdiff \| tree
2021-03-13	Paul Bauer	Remove cyclic dependency check from check-source	commit \| commitdiff \| tree
2021-03-12	Paul Bauer	Modernize PME GPU timing enums	commit \| commitdiff \| tree
2021-03-10	Paul Bauer	Make AWH parameters proper C++	commit \| commitdiff \| tree
2021-03-10	Paul Bauer	Change vector references to Arrayref in AWH	commit \| commitdiff \| tree
2021-03-09	Paul Bauer	Fix missing stdint.h	commit \| commitdiff \| tree
2021-03-05	Paul Bauer	Remove physical constant enums	commit \| commitdiff \| tree
2021-03-04	Paul Bauer	Modernize AWH enumerations	commit \| commitdiff \| tree
2021-03-03	Paul Bauer	Check version names to be correct for release	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Modernize atom enums	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Fix nightly clang-tidy build	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Use optional instead of magic numbers in preprocessing	commit \| commitdiff \| tree
2021-02-26	Paul Bauer	Add coverage build to post merge	commit \| commitdiff \| tree
2021-02-24	Paul Bauer	Rework state checkpoint enum handling	commit \| commitdiff \| tree
2021-02-22	Paul Bauer	Remove raw pointer to gmx_reverse_top	commit \| commitdiff \| tree
2021-02-22	Paul Bauer	Refactor md_enums	commit \| commitdiff \| tree
2021-02-18	Paul Bauer	Fix doxygen in SYCL code	commit \| commitdiff \| tree
2021-02-18	Paul Bauer	Update CMake requirement to 3.16.3	commit \| commitdiff \| tree
2021-02-15	Paul Bauer	Fix clang-tidy-11 for topology module	commit \| commitdiff \| tree
2021-02-13	Paul Bauer	Fix release docs build	commit \| commitdiff \| tree
2021-02-12	Paul Bauer	Remove unused function	commit \| commitdiff \| tree
2021-02-11	Paul Bauer	Prepare changes to docker images for python packages	commit \| commitdiff \| tree
2021-02-10	Paul Bauer	Fix llvm build in docker container	commit \| commitdiff \| tree
2021-02-09	Paul Bauer	Fix range check bug in gmx covar	commit \| commitdiff \| tree
2021-02-08	Paul Bauer	Tag images on the branch as release-2021	commit \| commitdiff \| tree
2021-02-08	Paul Bauer	Fix clang-tidy-11 for trajectoryanalysis	commit \| commitdiff \| tree
2021-02-08	Paul Bauer	Removed "math.h" included from clang-tidy	commit \| commitdiff \| tree
2021-02-05	Paul Bauer	Clean up domdec again after clang-tidy-11 fixes	commit \| commitdiff \| tree
2021-02-05	Paul Bauer	Clang-tidy-11 fixes for utility	commit \| commitdiff \| tree
2021-02-05	Paul Bauer	Fix clang-tidy-11 for domdec and utility	commit \| commitdiff \| tree
2021-02-04	Paul Bauer	Remove no longer needed macro define	commit \| commitdiff \| tree
2021-02-03	Paul Bauer	Update llvm docker build	commit \| commitdiff \| tree
2021-02-03	Paul Bauer	Fix issues found by static analyzer	commit \| commitdiff \| tree
2021-02-01	Paul Bauer	Fix clang-tidy	commit \| commitdiff \| tree
2021-01-29	Paul Bauer	Prepare for first 2021 patch release	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	GROMACS 2021 release	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	Fix NB-LIB copyright	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	Fix formatting in random/seed.cpp	commit \| commitdiff \| tree
2021-01-26	Paul Bauer	Add new sample script for listed forces	commit \| commitdiff \| tree
2021-01-20	Paul Bauer	Use correct python interpreter cmake check	commit \| commitdiff \| tree
2021-01-20	Paul Bauer	NBLIB: Remove preprocessor macros	commit \| commitdiff \| tree
2021-01-20	Paul Bauer	Fix TPR handling for older versions.	commit \| commitdiff \| tree
2021-01-20	Paul Bauer	Fix checksumming code	commit \| commitdiff \| tree
2021-01-07	Paul Bauer	Add new GROMACS logo	commit \| commitdiff \| tree
2021-01-07	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	commit \| commitdiff \| tree
2021-01-07	Paul Bauer	Write copyright output files as utf8	commit \| commitdiff \| tree
2021-01-07	Paul Bauer	Fix nightly webpage upload	commit \| commitdiff \| tree
2020-12-14	Paul Bauer	Fix pull group index handling	commit \| commitdiff \| tree
2020-12-09	Paul Bauer	Fix indexing bug in electric field module	commit \| commitdiff \| tree
2020-12-02	Paul Bauer	Third GROMACS 2021 beta release	commit \| commitdiff \| tree
2020-11-30	Paul Bauer	Add tests for newer GCC versions	commit \| commitdiff \| tree
2020-11-29	Paul Bauer	Fix build on CentOS 7	commit \| commitdiff \| tree
2020-11-25	Paul Bauer	Fix cyclecounters on x32	commit \| commitdiff \| tree
2020-11-25	Paul Bauer	Fix error with links in docs	commit \| commitdiff \| tree
2020-11-24	Paul Bauer	Merge branch 'origin/release-2021' into merge-2021...	commit \| commitdiff \| tree
2020-11-24	Paul Bauer	Merge branch 'origin/release-2020' into merge-2020...	commit \| commitdiff \| tree
2020-11-24	Paul Bauer	Fix gmx h2order -d option	commit \| commitdiff \| tree
2020-11-23	Paul Bauer	Fixes for Intel and container build fixes	commit \| commitdiff \| tree
2020-11-20	Paul Bauer	Fix missing copyright changes	commit \| commitdiff \| tree
2020-11-12	Paul Bauer	Fix thread mpi linking for mdrun only build	commit \| commitdiff \| tree
2020-11-12	Paul Bauer	Restore correct dynamics linking behaviour	commit \| commitdiff \| tree
2020-11-11	Paul Bauer	Fix gmx do_dssp CHARMM support	commit \| commitdiff \| tree
2020-11-11	Paul Bauer	Fix segmentation fault in gmx pairdist	commit \| commitdiff \| tree
2020-11-11	Paul Bauer	Second GROMACS 2021 beta release	commit \| commitdiff \| tree
2020-11-10	Paul Bauer	Disable failing NB-LIB listed forces tests	commit \| commitdiff \| tree
2020-11-09	Paul Bauer	Use images from GitLab docker repository	commit \| commitdiff \| tree
2020-11-05	Paul Bauer	Allow pdb2gmx to handle cyclic molecules	commit \| commitdiff \| tree
2020-11-05	Paul Bauer	Allow CUDA build tests to succeed without GPU	commit \| commitdiff \| tree
2020-11-05	Paul Bauer	Merge branch 'origin/release-2021' into merge-2021...	commit \| commitdiff \| tree
2020-11-05	Paul Bauer	Limit parallelism in Github CI	commit \| commitdiff \| tree
2020-11-03	Paul Bauer	Add Clang CUDA build to CI	commit \| commitdiff \| tree
2020-10-30	Paul Bauer	Fix unused variable warnings	commit \| commitdiff \| tree
2020-10-30	Paul Bauer	Add missing fix for Clang CUDA	commit \| commitdiff \| tree
2020-10-30	Paul Bauer	Fix build issues with Clang CUDA	commit \| commitdiff \| tree
2020-10-29	Paul Bauer	Fix CUDA code issues	commit \| commitdiff \| tree
2020-10-29	Paul Bauer	Default initialize pull datastructures	commit \| commitdiff \| tree
2020-10-27	Paul Bauer	Fix remaining clang tidy issues with OpenCL	commit \| commitdiff \| tree
2020-10-27	Paul Bauer	Mix minor clang-tidy warning in double	commit \| commitdiff \| tree
2020-10-27	Paul Bauer	Don't deploy nightly webpages	commit \| commitdiff \| tree
2020-10-24	Paul Bauer	Disallow OpenMP on Windows in CI	commit \| commitdiff \| tree
2020-10-22	Paul Bauer	Fix propagating flags for Intel + Windows	commit \| commitdiff \| tree
2020-10-22	Paul Bauer	Fix static linking with MSVC	commit \| commitdiff \| tree
2020-10-22	Paul Bauer	Prepare master for 2022	commit \| commitdiff \| tree
2020-10-21	Paul Bauer	Only build nblib tests when requested	commit \| commitdiff \| tree
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