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2021-10-21	Mark Abraham	Refactor PME tests for better usability	commit \| commitdiff \| tree
2021-10-19	Mark Abraham	Another clang-tidy fix for new GPU code	commit \| commitdiff \| tree
2021-10-18	Mark Abraham	Fix clang-tidy error in new GPU code	commit \| commitdiff \| tree
2021-10-15	Mark Abraham	Make failure to find CUDA-aware MPI work correctly.	commit \| commitdiff \| tree
2021-10-13	Mark Abraham	Implement PME solve in SYCL	commit \| commitdiff \| tree
2021-10-08	Mark Abraham	First 2022 beta release	commit \| commitdiff \| tree
2021-10-06	Mark Abraham	Don't require g++ for clang to compile	commit \| commitdiff \| tree
2021-09-30	Mark Abraham	Add hipSYCL support to GPU 3DFFT	commit \| commitdiff \| tree
2021-09-28	Mark Abraham	Build internal muparser more simply	commit \| commitdiff \| tree
2021-09-27	Mark Abraham	Use ObservablesReducer for LINCS RMSD computation	commit \| commitdiff \| tree
2021-09-25	Mark Abraham	Improve ObservablesReducer and its handling	commit \| commitdiff \| tree
2021-09-24	Mark Abraham	Remove unused declaration of function	commit \| commitdiff \| tree
2021-09-23	Mark Abraham	Initialize t_inputrec properly	commit \| commitdiff \| tree
2021-09-23	Mark Abraham	Use ObservablesReducer for check of DD bonded interaction...	commit \| commitdiff \| tree
2021-09-22	Mark Abraham	Remove ResidueTypeMap dependency from gmx chi	commit \| commitdiff \| tree
2021-09-21	Mark Abraham	Find MPI quietly on second pass	commit \| commitdiff \| tree
2021-09-16	Mark Abraham	Eliminate GMX_MIMIC symbol from source code	commit \| commitdiff \| tree
2021-09-15	Mark Abraham	Make static selections of large index groups work.	commit \| commitdiff \| tree
2021-09-14	Mark Abraham	Clang-format	commit \| commitdiff \| tree
2021-09-13	Mark Abraham	Fix issues from downstream patches and suppressions	commit \| commitdiff \| tree
2021-09-10	Mark Abraham	Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD	commit \| commitdiff \| tree
2021-09-10	Mark Abraham	Word SIMD report better	commit \| commitdiff \| tree
2021-09-07	Mark Abraham	Introduce plumbing for ObservablesReducer	commit \| commitdiff \| tree
2021-09-07	Mark Abraham	Replace ResidueTypeMap with std::unordered_map	commit \| commitdiff \| tree
2021-09-06	Mark Abraham	Use latest cmake for ASAN configuration	commit \| commitdiff \| tree
2021-09-01	Mark Abraham	Use better data structure to implement ResidueType	commit \| commitdiff \| tree
2021-08-25	Mark Abraham	Find rocFFT for hipSYCL build when targeting AMD devices	commit \| commitdiff \| tree
2021-08-21	Mark Abraham	Use better data structures in gmx chi	commit \| commitdiff \| tree
2021-08-20	Mark Abraham	Simplify gmx chi	commit \| commitdiff \| tree
2021-08-20	Mark Abraham	Add tests for gmx chi	commit \| commitdiff \| tree
2021-08-19	Mark Abraham	Restrict scope of step and step_rel	commit \| commitdiff \| tree
2021-08-18	Mark Abraham	Introduce ObservablesReducer	commit \| commitdiff \| tree
2021-08-18	Mark Abraham	Ensure restart with update groups always works	commit \| commitdiff \| tree
2021-08-17	Mark Abraham	Update GPU CI configuration	commit \| commitdiff \| tree
2021-08-16	Mark Abraham	Remove support for Python 3.6	commit \| commitdiff \| tree
2021-08-13	Mark Abraham	Provide better defaults for GMX_GPU_NB_CLUSTER_SIZE...	commit \| commitdiff \| tree
2021-08-12	Mark Abraham	Fix bugs in gmx chi and gmx angle	commit \| commitdiff \| tree
2021-08-10	Mark Abraham	Improve testutils infrastructure	commit \| commitdiff \| tree
2021-08-07	Mark Abraham	Avoid expensive atom-type lookups in grompp	commit \| commitdiff \| tree
2021-08-05	Mark Abraham	Lift atom type lookup out of inner loops	commit \| commitdiff \| tree
2021-08-03	Mark Abraham	Add GPU 3D FFT tests	commit \| commitdiff \| tree
2021-08-03	Mark Abraham	Update bundled GoogleTest to current HEAD	commit \| commitdiff \| tree
2021-08-02	Mark Abraham	Update to support CUDA 11.4	commit \| commitdiff \| tree
2021-08-02	Mark Abraham	Fix style violations	commit \| commitdiff \| tree
2021-07-30	Mark Abraham	Simplify short-circuit logic in grompp	commit \| commitdiff \| tree
2021-07-29	Mark Abraham	Check nvcc accepts flags before using them	commit \| commitdiff \| tree
2021-07-28	Mark Abraham	Optimize grompp VDW parameter-generation allocations	commit \| commitdiff \| tree
2021-06-30	Mark Abraham	Test with newer compilers in CI	commit \| commitdiff \| tree
2021-06-29	Mark Abraham	Move GPU 3D FFT code to fft module	commit \| commitdiff \| tree
2021-06-26	Mark Abraham	Decouple PME GPU 3DFFT from PME GPU module	commit \| commitdiff \| tree
2021-06-24	Mark Abraham	Update hipSYCL CI container	commit \| commitdiff \| tree
2021-06-22	Mark Abraham	Activate the existing 20.04 CI containers	commit \| commitdiff \| tree
2021-06-21	Mark Abraham	Continue fixing warnings with clang as host compiler	commit \| commitdiff \| tree
2021-06-18	Mark Abraham	Suppressed -Wold-style-cast for clang as nvcc host...	commit \| commitdiff \| tree
2021-06-17	Mark Abraham	Fixed docs build	commit \| commitdiff \| tree
2021-06-17	Mark Abraham	Fix warnings when clang is the CUDA host compiler	commit \| commitdiff \| tree
2021-06-17	Mark Abraham	Rework -Weverything	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Make doxygen assertion more helpful	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Use doxygen properly	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Use 20.04 for docs build	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Fix reporting of quadrupole moment	commit \| commitdiff \| tree
2021-06-15	Mark Abraham	Update interface of gmx_stats_t	commit \| commitdiff \| tree
2021-06-15	Mark Abraham	Support testing CUDA-aware MPI in CI	commit \| commitdiff \| tree
2021-06-15	Mark Abraham	Remove some NOLINT now that clang-tidy-11 is required	commit \| commitdiff \| tree
2021-06-08	Mark Abraham	Unite the post-DD-partition update of the local topology	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Add hasPerturbedChargeIn14Interaction to atomInfo bits	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Make LocalTopologyChecker class and hide implementation...	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Add unit tests for topology sorting	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Update to Ubuntu 20.04 in CI	commit \| commitdiff \| tree
2021-06-04	Mark Abraham	Convert atomInfo to int64_t	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Remove useless charge-group work during repartitioning	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Update tested CUDA versions	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Remove preprocessor usage for atomInfo	commit \| commitdiff \| tree
2021-06-02	Mark Abraham	Removed GMX_CLANG_CUDA build using old versions	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Finish breaking up domdec_topology.cpp	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Move total bonded count to LocalTopologyChecker	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Split localtopology from domdec_topology	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Partial renaming of cginfo to atom info	commit \| commitdiff \| tree
2021-05-28	Mark Abraham	Compute global bonded interaction count from system...	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Remove orphaned code	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Move reverse topology code to its own translation unit	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Move the code of what will later implement LocalTopologyChecker	commit \| commitdiff \| tree
2021-05-26	Mark Abraham	Fix clang-format	commit \| commitdiff \| tree
2021-05-24	Mark Abraham	Remove GMX_CONSTRVIR	commit \| commitdiff \| tree
2021-05-17	Mark Abraham	Refactor gmx_reverse_top_t	commit \| commitdiff \| tree
2021-05-13	Mark Abraham	Decouple update group handling from domain decomposition...	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply more clang-tidy-11	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply clang-format-11	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Rename pdb2gmx tests	commit \| commitdiff \| tree
2021-05-05	Mark Abraham	Restore pull output to rerun	commit \| commitdiff \| tree
2021-05-05	Mark Abraham	Break up dd_init_bondeds	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Decouple update-group aspects of vsites and constraints	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Remove some use of charge groups from domdec	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Respect umask when creating temporary file	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Replace bool with enum class in DomdecOptions	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Remove redundant store	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Fully define IndexGroupsAndNames	commit \| commitdiff \| tree
2021-04-30	Mark Abraham	Prohibit SETTLE interactions on atoms with perturbed...	commit \| commitdiff \| tree
2021-04-30	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
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