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2021-08-19	Andrey Alekseenko	Merge remote-tracking branch 'origin/release-2021'...	commit \| commitdiff \| tree
2021-08-18	Andrey Alekseenko	Fix compiler warnings introduced in 8f6ea9eb6c (!1865)	commit \| commitdiff \| tree
2021-08-18	Andrey Alekseenko	GpuEventSynchronizer: extract backend-specific functionality	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
2021-08-15	Artem Zhmurov	Do not allow AtomLocality::All for coordinates and...	commit \| commitdiff \| tree
2021-08-13	Dmitry Morozov	Fix MSVC error in toppush.cpp	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
2021-08-11	Andrey Alekseenko	Fix few issues with open-source Intel LLVM (Clang 13)	commit \| commitdiff \| tree
2021-08-11	Andrey Alekseenko	Add hipSYCL sanity check	commit \| commitdiff \| tree
2021-08-09	Artem Zhmurov	Add SYCL SETTLE kernel	commit \| commitdiff \| tree
2021-08-09	Andrey Alekseenko	Only enable GPU FFT test for build supporting it	commit \| commitdiff \| tree
2021-08-07	Mark Abraham	Avoid expensive atom-type lookups in grompp	commit \| commitdiff \| tree
2021-08-04	Andrey Alekseenko	Remove leftover licenses for optional and string_view	commit \| commitdiff \| tree
2021-07-28	Mark Abraham	Optimize grompp VDW parameter-generation allocations	commit \| commitdiff \| tree
2021-07-09	Andrey Alekseenko	Fix Doxygen issues introduced in 997d9e02 (MR !1783)	commit \| commitdiff \| tree
2021-06-30	Mark Abraham	Test with newer compilers in CI	commit \| commitdiff \| tree
2021-06-30	Andrey Alekseenko	Fix GCC warning	commit \| commitdiff \| tree
2021-06-29	Mark Abraham	Move GPU 3D FFT code to fft module	commit \| commitdiff \| tree
2021-06-29	M. Eric Irrgang	Test gmxapi and clients through Py 3.9.	commit \| commitdiff \| tree
2021-06-23	Andrey Alekseenko	Enable back floating-point exceptions for SYCL build	commit \| commitdiff \| tree
2021-06-21	Eliane Briand	Reworked convert-tpr runtime extension	commit \| commitdiff \| tree
2021-06-18	Andrey Alekseenko	Minor docs fixes	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
2021-06-11	Andrey Alekseenko	SYCL: Shorten mangled kernel name types	commit \| commitdiff \| tree
2021-06-10	Pascal Merz	Refactor temperature annealing	commit \| commitdiff \| tree
2021-06-09	Andrey Alekseenko	Remove some unused-but-set variables	commit \| commitdiff \| tree
2021-06-08	Andrey Alekseenko	Fix clang-tidy complaints	commit \| commitdiff \| tree
2021-06-01	Andrey Alekseenko	Mark a variable as unused in non-MPI build	commit \| commitdiff \| tree
2021-05-31	ejjordan	Increase const correctness in gmx_pme_send_parameters	commit \| commitdiff \| tree
2021-05-30	Andrey Alekseenko	Disable false-positive warnings for ICPX 2021.2.0	commit \| commitdiff \| tree
2021-05-28	Paul Bauer	Fix missing template declaration	commit \| commitdiff \| tree
2021-05-26	Szilárd Páll	Eliminate redundant GPU force reduction event dependency	commit \| commitdiff \| tree
2021-05-26	Mark Abraham	Fix clang-format	commit \| commitdiff \| tree
2021-05-20	Joe Jordan	Localize variables in gmx_pme_do	commit \| commitdiff \| tree
2021-05-20	Paul Bauer	Disable ArrayRefDeathTests when building without assertions	commit \| commitdiff \| tree
2021-05-19	Artem Zhmurov	Fix clang-format	commit \| commitdiff \| tree
2021-05-18	Andrey Alekseenko	Fix CMake 3.20 warnings when compiling with IntelLLVM	commit \| commitdiff \| tree
2021-05-18	Andrey Alekseenko	Remove unused StatisticsStatus values	commit \| commitdiff \| tree
2021-05-18	Roland Schulz	Fix build with clang-cuda	commit \| commitdiff \| tree
2021-05-11	Andrey Alekseenko	Add SYCL implementation of X/V scale kernel	commit \| commitdiff \| tree
2021-04-23	Artem Zhmurov	Apply clang-11 fixes for fileio	commit \| commitdiff \| tree
2021-04-23	Andrey Alekseenko	Fix beningn GCC 10.2 Wstringop-truncation warnings	commit \| commitdiff \| tree
2021-04-23	Artem Zhmurov	Clang-11 fixes for PME and FFT	commit \| commitdiff \| tree
2021-04-22	Andrey Alekseenko	Fix buffer overrun when invalid value passed to numPbcDimensions	commit \| commitdiff \| tree
2021-04-22	Mark Abraham	Improve UpdateGroups testing infra	commit \| commitdiff \| tree
2021-04-22	Joe Jordan	Vectors in history_t	commit \| commitdiff \| tree
2021-04-21	Pascal Merz	Introduce TimeStep and Offset strong types	commit \| commitdiff \| tree
2021-04-20	Paul Bauer	Fix clang-format	commit \| commitdiff \| tree
2021-04-20	Joe Jordan	clang-tidy-11 fixes for utils	commit \| commitdiff \| tree
2021-04-20	ejjordan	clang-tidy-11 fixes mdrun tests	commit \| commitdiff \| tree
2021-04-20	ejjordan	clang-tidy-11 fixes for listed_forces	commit \| commitdiff \| tree
2021-04-11	Artem Zhmurov	Add early returns in clearDeviceBuffer(...) in OpenCL...	commit \| commitdiff \| tree
2021-04-11	Roland Schulz	Fix compile with Intel oneAPI 2021.2	commit \| commitdiff \| tree
2021-04-11	Joe Jordan	Pass ref_t to initialize_lambdas	commit \| commitdiff \| tree
2021-04-10	Dmitry Morozov	Fix several errors when compiling with MSVC	commit \| commitdiff \| tree
2021-04-10	ejjordan	Minor forcerec cleanup	commit \| commitdiff \| tree
2021-04-10	Kevin Boyd	Clean up leaks	commit \| commitdiff \| tree
2021-03-25	Berk Hess	Localize variables in do_lbfgs()	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use more vectors for EnergyOutput private members	commit \| commitdiff \| tree
2021-03-23	ejjordan	More const ref in shellfc	commit \| commitdiff \| tree
2021-03-22	Mark Abraham	Use StringToEnumValueConverter and enumValueToString...	commit \| commitdiff \| tree
2021-03-21	Szilárd Páll	Rename sendFToPpCudaDirect	commit \| commitdiff \| tree
2021-03-19	Andrey Alekseenko	Store buffer without offset in GpuForceReduction::Impl...	commit \| commitdiff \| tree
2021-03-19	ejjordan	Use ArrayRef in gmx_pme_send_parameters	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Add another cool quote.	commit \| commitdiff \| tree
2021-03-15	Artem Zhmurov	Do not overallocate shiftVec and fshifts buffers in...	commit \| commitdiff \| tree
2021-03-14	Szilárd Páll	Use existing PME f ready event in PmeForceSenderGpu	commit \| commitdiff \| tree
2021-03-10	Artem Zhmurov	Rework atom locality validity checks	commit \| commitdiff \| tree
2021-03-09	Artem Zhmurov	Unify gpu_copy_xq_to_gpu(...) function	commit \| commitdiff \| tree
2021-03-08	Andrey Alekseenko	Fix "wait before marking" synchronization bug	commit \| commitdiff \| tree
2021-03-05	Andrey Alekseenko	Fix typo introduced during nbfp_comb refactoring	commit \| commitdiff \| tree
2021-03-05	Szilárd Páll	Clarify the SYCL subgroup size on different targets	commit \| commitdiff \| tree
2021-03-05	Mark Abraham	Fix clang-format and naming of static variable	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Fix nightly clang-tidy build	commit \| commitdiff \| tree
2021-03-01	Mark Abraham	Various fixes for gmx xpm2ps	commit \| commitdiff \| tree
2021-02-28	Joe Jordan	Use more const ref in domdec API	commit \| commitdiff \| tree
2021-02-24	Artem Zhmurov	Add tests on asynchronous host-to-device copy and back	commit \| commitdiff \| tree
2021-02-22	Paul Bauer	Remove raw pointer to gmx_reverse_top	commit \| commitdiff \| tree
2021-02-22	Berk Hess	Reduce use of gmx_domdec_t in domdec_topology.cpp	commit \| commitdiff \| tree
2021-02-22	Paul Bauer	Refactor md_enums	commit \| commitdiff \| tree
2021-02-19	Joe Jordan	Revome unused code from nsgrid	commit \| commitdiff \| tree
2021-02-19	Andrey Alekseenko	Correct docs and add safeguard for non-pulsed electric...	commit \| commitdiff \| tree
2021-02-19	Andrey Alekseenko	Replace sqrt with std::sqrt in mdatoms.cpp	commit \| commitdiff \| tree
2021-02-19	Artem Zhmurov	Unify and clarify a couple of macro definitions in...	commit \| commitdiff \| tree
2021-02-18	Paul Bauer	Fix doxygen in SYCL code	commit \| commitdiff \| tree
2021-02-18	Andrey Alekseenko	SYCL NBNXM offload support	commit \| commitdiff \| tree
2021-02-18	Andrey Alekseenko	Fix clang-8-cuda-10.0 container	commit \| commitdiff \| tree
2021-02-17	ejjordan	Remove dead function declarations from forcerec	commit \| commitdiff \| tree
2021-02-15	Andrey Alekseenko	Rework SYCL CMake machinery to be compatible with hipSYCL	commit \| commitdiff \| tree
2021-02-15	Pascal Merz	Make the restraint history const during force calculation	commit \| commitdiff \| tree
2021-02-09	Pascal Merz	Make temperature and pressure coupling enums enum classes	commit \| commitdiff \| tree
2021-02-08	Andrey Alekseenko	Disable FPE for SYCL builds	commit \| commitdiff \| tree
2021-02-05	Mark Abraham	Remove VMX SIMD	commit \| commitdiff \| tree
2021-02-02	Andrey Alekseenko	Remove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc	commit \| commitdiff \| tree
2021-02-02	Szilárd Páll	Improve DLB recommendation	commit \| commitdiff \| tree
2021-02-02	Artem Zhmurov	Use make_unique instead of reset when private implementation...	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	Fix NB-LIB copyright	commit \| commitdiff \| tree
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