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

biod.pnpi.spb.ru / alexxy / gromacs.git / shortlog

2021-11-05	Andrey Alekseenko	SYCL: Avoid using no_init read accessor in rocFFT master	commit \| commitdiff \| tree \| snapshot
2021-11-05	Szilárd Páll	Split simulationWork.useGpuBufferOps into separate...	commit \| commitdiff \| tree \| snapshot
2021-11-05	Mark Abraham	Permit tests to specify the refdata filename	commit \| commitdiff \| tree \| snapshot
2021-11-04	Szilárd Páll	Make stepWorkload.useGpuXBufferOps flag consistent	commit \| commitdiff \| tree \| snapshot
2021-11-04	Andrey Alekseenko	Remove unused environment variables from docs	commit \| commitdiff \| tree \| snapshot
2021-11-04	M. Eric Irrgang	Fix typo.	commit \| commitdiff \| tree \| snapshot
2021-11-04	Berk Hess	Clean up index handing in make_bondeds_zone	commit \| commitdiff \| tree \| snapshot
2021-11-03	Andrey Alekseenko	Unify handling of GMX_ENABLE_GPU_TIMING and GMX_DISABLE...	commit \| commitdiff \| tree \| snapshot
2021-11-03	Magnus Lundborg	Update mdrun message to reflect that Cuda CC>=3.5 is...	commit \| commitdiff \| tree \| snapshot
2021-11-03	Magnus Lundborg	Add TNG to trjconv doc and more details about TNG selec...	commit \| commitdiff \| tree \| snapshot
2021-11-03	Andrey Alekseenko	Disable fastmath with OpenCL on Intel devices	commit \| commitdiff \| tree \| snapshot
2021-11-03	Mark Abraham	Use CMake to propagate versions and hashes to gitlab...	commit \| commitdiff \| tree \| snapshot
2021-11-03	Andrey Alekseenko	Fix CUDA clang-tidy complaints	commit \| commitdiff \| tree \| snapshot
2021-11-03	Mark Abraham	Improve MessageStringCollector	commit \| commitdiff \| tree \| snapshot
2021-11-03	Andrey Alekseenko	Avoid allocating SYCL buffer on each call to PME solve	commit \| commitdiff \| tree \| snapshot
2021-11-03	Andrey Alekseenko	Fix random typos	commit \| commitdiff \| tree \| snapshot
2021-11-03	Joe Jordan	Remove unused thole polarization rfac parameter	commit \| commitdiff \| tree \| snapshot
2021-11-03	Andrey Alekseenko	SYCL: Use acc.bind(cgh) instead of cgh.require(acc)	commit \| commitdiff \| tree \| snapshot
2021-11-02	Mark Abraham	Echo the path to and version of CMake for CI builds	commit \| commitdiff \| tree \| snapshot
2021-11-02	Berk Hess	Add second LINCS atom update task	commit \| commitdiff \| tree \| snapshot
2021-11-01	Mark Abraham	Add missing MPI_Barrier to MpiTest	commit \| commitdiff \| tree \| snapshot
2021-11-01	Eliane Briand	Add DSSP v4 support to do_dssp	commit \| commitdiff \| tree \| snapshot
2021-11-01	Szilárd Páll	Fix hipSYCL build with CUDA target	commit \| commitdiff \| tree \| snapshot
2021-10-30	Andrey Alekseenko	Silence clang-tidy warnings	commit \| commitdiff \| tree \| snapshot
2021-10-30	Andrey Alekseenko	Set up event consumption counter in DomDecMpiTests	commit \| commitdiff \| tree \| snapshot
2021-10-29	Magnus Lundborg	Allow TNG to TNG file conversion without time per frame...	commit \| commitdiff \| tree \| snapshot
2021-10-29	Alan Gray	Simplify GPU force reduction conditionals	commit \| commitdiff \| tree \| snapshot
2021-10-29	Berk Hess	Reimplement constant acceleration groups	commit \| commitdiff \| tree \| snapshot
2021-10-29	Mark Abraham	Generalize constraints on MPI rank counts for tests	commit \| commitdiff \| tree \| snapshot
2021-10-28	Berk Hess	Document and clean up do_numbering()	commit \| commitdiff \| tree \| snapshot
2021-10-28	Berk Hess	Update copyright year for tests/grompp.cpp	commit \| commitdiff \| tree \| snapshot
2021-10-27	Andrey Alekseenko	Disable GPU buffer ops when using MTS	commit \| commitdiff \| tree \| snapshot
2021-10-27	Berk Hess	Add Oliver Fleetwood as a contributor	commit \| commitdiff \| tree \| snapshot
2021-10-27	Szilárd Páll	Unify coordinate copy handling across GPU platforms	commit \| commitdiff \| tree \| snapshot
2021-10-27	Oliver Fleetwood	Add preprocessing and integration test for transformati...	commit \| commitdiff \| tree \| snapshot
2021-10-27	M. Eric Irrgang	Use CMake project versioning convention.	commit \| commitdiff \| tree \| snapshot
2021-10-27	M. Eric Irrgang	Mark gmxapi 0.3b1.	commit \| commitdiff \| tree \| snapshot
2021-10-27	Joe Jordan	Fix norm calculation in gmx_spatial	commit \| commitdiff \| tree \| snapshot
2021-10-27	Paul Bauer	Fix link for dssp download	commit \| commitdiff \| tree \| snapshot
2021-10-27	Joe Jordan	Throw on failure in gmx_file_rename	commit \| commitdiff \| tree \| snapshot
2021-10-26	Kevin Boyd	Add -maxtau option to gmx msd	commit \| commitdiff \| tree \| snapshot
2021-10-26	ejjordan	Document clang11 in developer docs	commit \| commitdiff \| tree \| snapshot
2021-10-26	Mark Abraham	Remove short-circuit logic for OpenMP setup	commit \| commitdiff \| tree \| snapshot
2021-10-26	Joe Jordan	Use correct c0 parameter in Me2PO4 in OPLSAA	commit \| commitdiff \| tree \| snapshot
2021-10-26	ejjordan	Add parser tests dependency to tests	commit \| commitdiff \| tree \| snapshot
2021-10-26	Alan Gray	Insert barrier after each GPU halo test	commit \| commitdiff \| tree \| snapshot
2021-10-26	Artem Zhmurov	Fix the cobined bending-torsion potential entry in...	commit \| commitdiff \| tree \| snapshot
2021-10-26	Mark Abraham	Minor improvements to gmx wham output	commit \| commitdiff \| tree \| snapshot
2021-10-26	Mark Abraham	Remove/replace many mentions of Jenkins	commit \| commitdiff \| tree \| snapshot
2021-10-26	Joe Jordan	Add missing parameter to dihedral docs	commit \| commitdiff \| tree \| snapshot
2021-10-25	Andrey Alekseenko	Silence Clang's constant-logical-operand warning	commit \| commitdiff \| tree \| snapshot
2021-10-25	Roland Schulz	Fix #3300	commit \| commitdiff \| tree \| snapshot
2021-10-24	Kevin Boyd	Update release notes for gmx msd and clear some TODOs	commit \| commitdiff \| tree \| snapshot
2021-10-22	Andrey Alekseenko	Get rid of sycl::buffer::reinterpret	commit \| commitdiff \| tree \| snapshot
2021-10-22	Mark Abraham	Add utility dependency to libmdrun_test_infrastructure	commit \| commitdiff \| tree \| snapshot
2021-10-22	Mark Abraham	Make linker errors fail the CI builds	commit \| commitdiff \| tree \| snapshot
2021-10-22	Andrey Alekseenko	Activate GPU update support in SYCL build	commit \| commitdiff \| tree \| snapshot
2021-10-22	Mark Abraham	Fix cuda clang-tidy issues	commit \| commitdiff \| tree \| snapshot
2021-10-22	ejjordan	Improve doxygen in some nblib listed forces files	commit \| commitdiff \| tree \| snapshot
2021-10-22	Magnus Lundborg	Avoid comparing Simd types to real 0 when making masks...	commit \| commitdiff \| tree \| snapshot
2021-10-22	ejjordan	Fix nblib pairlist update function	commit \| commitdiff \| tree \| snapshot
2021-10-21	Sebastian Kehl	Fix use of simd-masks in gapsys softcore.	commit \| commitdiff \| tree \| snapshot
2021-10-21	Dmitry Morozov	Added pkg-config detection of libcp2k #3172	commit \| commitdiff \| tree \| snapshot
2021-10-21	Andrey Alekseenko	Balance event consumption for GPU update code path	commit \| commitdiff \| tree \| snapshot
2021-10-21	Mark Abraham	Support clang 13 in CI	commit \| commitdiff \| tree \| snapshot
2021-10-21	Magnus Lundborg	Minor code clean-up in the NB FEP kernel.	commit \| commitdiff \| tree \| snapshot
2021-10-21	Joe Jordan	Expand signatures for nblib listed forces calculator	commit \| commitdiff \| tree \| snapshot
2021-10-21	Magnus Lundborg	Improve variable naming in NB FEP kernel for loop.	commit \| commitdiff \| tree \| snapshot
2021-10-21	Berk Hess	Add lambda state to dhdl.xvg with AWH fep	commit \| commitdiff \| tree \| snapshot
2021-10-21	Andrey Alekseenko	Unify a bit decideWhetherToUseGpusForPme* functions	commit \| commitdiff \| tree \| snapshot
2021-10-21	M. Eric Irrgang	Rearrange docker build script.	commit \| commitdiff \| tree \| snapshot
2021-10-21	Joe Jordan	Add helper functions for setting up Nbnxm gpu object...	commit \| commitdiff \| tree \| snapshot
2021-10-21	M. Eric Irrgang	Improve detection of sphinx-build.	commit \| commitdiff \| tree \| snapshot
2021-10-21	Mark Abraham	Refactor PME tests for better usability	commit \| commitdiff \| tree \| snapshot
2021-10-21	Berk Hess	Improve AWH bias sharing documentation	commit \| commitdiff \| tree \| snapshot
2021-10-21	M. Eric Irrgang	Clean up some gmxapi sources and tests.	commit \| commitdiff \| tree \| snapshot
2021-10-20	Andrey Alekseenko	Update CI containers to oneAPI 2021.4.0	commit \| commitdiff \| tree \| snapshot
2021-10-20	Andrey Alekseenko	Fix compiler warnings with OpenCL + oneAPI 2021.4	commit \| commitdiff \| tree \| snapshot
2021-10-20	M. Eric Irrgang	Minor clean-up to docker build script.	commit \| commitdiff \| tree \| snapshot
2021-10-19	Roland Schulz	Fix warnings with Intel 2021.4	commit \| commitdiff \| tree \| snapshot
2021-10-19	M. Eric Irrgang	Pre-install Python dependencies in CI Docker images.	commit \| commitdiff \| tree \| snapshot
2021-10-19	Andrey Alekseenko	Fix SYCL PME Solve kernel	commit \| commitdiff \| tree \| snapshot
2021-10-19	Unknown	Resolve UBSAN error in NBLIB test	commit \| commitdiff \| tree \| snapshot
2021-10-19	Mark Abraham	Another clang-tidy fix for new GPU code	commit \| commitdiff \| tree \| snapshot
2021-10-19	Andrey Alekseenko	Fix harmless Sphinx warning	commit \| commitdiff \| tree \| snapshot
2021-10-18	Andrey Alekseenko	Merge release-2021 into master	commit \| commitdiff \| tree \| snapshot
2021-10-18	Andrey Alekseenko	Enable kernel compiler cache for SYCL DPC++	commit \| commitdiff \| tree \| snapshot
2021-10-18	Andrey Alekseenko	Fix UB when generating local indices for constraints	commit \| commitdiff \| tree \| snapshot
2021-10-18	Mark Abraham	Fix clang-tidy error in new GPU code	commit \| commitdiff \| tree \| snapshot
2021-10-18	Andrey Alekseenko	Disable PME Mixed mode with FEP	commit \| commitdiff \| tree \| snapshot
2021-10-15	M. Eric Irrgang	Require pybind 2.6 from environment for gmxapi Python...	commit \| commitdiff \| tree \| snapshot
2021-10-15	Andrey Alekseenko	Resolve "SYCL + DPCPP cmake config fails in gmxManageFF...	commit \| commitdiff \| tree \| snapshot
2021-10-15	Mark Abraham	Make failure to find CUDA-aware MPI work correctly.	commit \| commitdiff \| tree \| snapshot
2021-10-14	Alan Gray	Pipeline GPU PME Spline/Spread with PP Comms	commit \| commitdiff \| tree \| snapshot
2021-10-14	Andrey Alekseenko	Improve stability of ContinuationIsExact tests	commit \| commitdiff \| tree \| snapshot
2021-10-13	Berk Hess	Made gromacs work again without MPI	commit \| commitdiff \| tree \| snapshot
2021-10-13	Andrey Alekseenko	Fix fft/CMakeLists when compiling with hipSYCL	commit \| commitdiff \| tree \| snapshot
2021-10-13	Mark Abraham	Implement PME solve in SYCL	commit \| commitdiff \| tree \| snapshot
2021-10-13	M. Eric Irrgang	Fix typos regarding FindPython3 CMake module hint.	commit \| commitdiff \| tree \| snapshot
2021-10-13	Andrey Alekseenko	Fix clang-tidy complaints	commit \| commitdiff \| tree \| snapshot
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