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

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2021-10-13	Andrey Alekseenko	Fix clang-tidy complaints	commit \| commitdiff \| tree
2021-10-12	Andrey Alekseenko	Stop timers in GpuForceReduction with no atoms	commit \| commitdiff \| tree
2021-10-11	Berk Hess	Fix issues in AWH BiasSharing test	commit \| commitdiff \| tree
2021-10-11	Andrey Alekseenko	Reduce noise in CI logs from the "for" loop	commit \| commitdiff \| tree
2021-10-06	Andrey Alekseenko	Fix misc-misplaced-const and unused-parameter warnings	commit \| commitdiff \| tree
2021-10-06	Artem Zhmurov	Add constraints test with multiple molecules	commit \| commitdiff \| tree
2021-10-06	Andrey Alekseenko	Fix SYCL LINCS kernel	commit \| commitdiff \| tree
2021-10-05	Gaurav Garg	Fix force reduction dependencies with process-MPI and...	commit \| commitdiff \| tree
2021-10-01	Roland Schulz	SYCL: remove (un)flatten	commit \| commitdiff \| tree
2021-09-30	Andrey Alekseenko	Fix clang format and suppres clang lint warning	commit \| commitdiff \| tree
2021-09-29	Alan Gray	Avoid MPI sync for PME force sender GPU scheduling...	commit \| commitdiff \| tree
2021-09-27	Szilárd Páll	Fix stepWork.useGpuXHalo on search steps	commit \| commitdiff \| tree
2021-09-27	Berk Hess	Use term "collective variable" in manual	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
2021-09-22	ejjordan	Various minor nblib updates	commit \| commitdiff \| tree
2021-09-22	Mark Abraham	Remove ResidueTypeMap dependency from gmx chi	commit \| commitdiff \| tree
2021-09-21	Andrey Alekseenko	Fix compilation with oneAPI 2021.2 and earlier	commit \| commitdiff \| tree
2021-09-21	Andrey Alekseenko	Fix rare UB / assertion failure in MdlibUnitTest	commit \| commitdiff \| tree
2021-09-16	Andrey Alekseenko	Minor fixes to comments and Doxygen	commit \| commitdiff \| tree
2021-09-16	Artem Zhmurov	Miscellaneous doxygen fixes	commit \| commitdiff \| tree
2021-09-16	Artem Zhmurov	Use a pointer to kernel parameters instead of a reference	commit \| commitdiff \| tree
2021-09-14	Andrey Alekseenko	Merge remote-tracking branch 'origin/release-2021'...	commit \| commitdiff \| tree
2021-09-14	Mark Abraham	Clang-format	commit \| commitdiff \| tree
2021-09-10	Mark Abraham	Word SIMD report better	commit \| commitdiff \| tree
2021-09-10	Andrey Alekseenko	Fix misc-misplaced-const clang-tidy warning	commit \| commitdiff \| tree
2021-09-09	Andrey Alekseenko	Minor improvements to SYCL utils and related clean-up	commit \| commitdiff \| tree
2021-09-09	Andrey Alekseenko	Fix typo in selectSpreadKernelPtr causing wrong kernel...	commit \| commitdiff \| tree
2021-09-08	Gaurav Garg	Redesign GPU FFT abstraction	commit \| commitdiff \| tree
2021-08-28	Andrey Alekseenko	Get rid of sycl::buffer::reinterpret	commit \| commitdiff \| tree
2021-08-26	Artem Zhmurov	Make the output of the constraints tests readable	commit \| commitdiff \| tree
2021-08-20	Mark Abraham	Simplify gmx chi	commit \| commitdiff \| tree
2021-08-19	Andrey Alekseenko	Revert "Add workaround for CorrelationsTest with Intel...	commit \| commitdiff \| tree
2021-08-19	Paul Bauer	Fix stale link in warning message.	commit \| commitdiff \| tree
2021-08-19	Szilárd Páll	Add separate PME rank SimluationWorkload flags	commit \| commitdiff \| tree
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
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