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

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2021-02-16	Joe Jordan	Use const ref to inputrec in do_force	commit \| commitdiff \| tree
2021-02-16	Pascal Merz	Introduce virtual sites test	commit \| commitdiff \| tree
2021-02-12	Mark Abraham	Merge branch release-2021 into master	commit \| commitdiff \| tree
2021-02-12	Pascal Merz	Move virtual site calculation	commit \| commitdiff \| tree
2021-02-11	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 3	commit \| commitdiff \| tree
2021-02-11	Pascal Merz	Disable cos acceleration for non leap-frog code paths	commit \| commitdiff \| tree
2021-02-11	Andrey Alekseenko	Safer handling of empty cells in Grid::sortColumnsCpuGeometry	commit \| commitdiff \| tree
2021-02-11	M. Eric Irrgang	Use GmxManageMPI variables for gmxapi.	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
2021-02-10	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 4	commit \| commitdiff \| tree
2021-02-10	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 1	commit \| commitdiff \| tree
2021-02-09	Andrey Alekseenko	Fix SYCL clearDeviceBufferAsync<float3>	commit \| commitdiff \| tree
2021-02-09	Artem Zhmurov	Name streams after locality	commit \| commitdiff \| tree
2021-02-09	Andrey Alekseenko	dispatchTemplatedFunction: dispatch by bool	commit \| commitdiff \| tree
2021-02-08	Paul Bauer	Tag images on the branch as release-2021	commit \| commitdiff \| tree
2021-02-08	Artem Zhmurov	Parametrize constraints test over the test systems	commit \| commitdiff \| tree
2021-02-07	Andrey Alekseenko	Replace custom implementations of GCD with std::gcd	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Remove support for ARMv7 and NEON	commit \| commitdiff \| tree
2021-02-04	Paul Bauer	Remove no longer needed macro define	commit \| commitdiff \| tree
2021-02-04	Artem Zhmurov	Make LJ combination rule enum into an enum class	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Ensure no UB in writing forces	commit \| commitdiff \| tree
2021-02-03	Andrey Alekseenko	Initialize rollingPruningNumParts in init_plist	commit \| commitdiff \| tree
2021-02-03	Paul Bauer	Update llvm docker build	commit \| commitdiff \| tree
2021-02-02	Mark Abraham	Fix compiler-version checks for C++17 requirements	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Replace gmx::Mutex with std::mutex	commit \| commitdiff \| tree
2021-01-29	Mark Abraham	Remove PrivateImplPointer in favour of std::unique_ptr	commit \| commitdiff \| tree
2021-01-29	Dmitry Morozov	Added functionality that allows MdModules to disable...	commit \| commitdiff \| tree
2021-01-29	Mark Abraham	Merge branch release-2021	commit \| commitdiff \| tree
2021-01-29	Paul Bauer	Prepare for first 2021 patch release	commit \| commitdiff \| tree
2021-01-25	Mark Abraham	Use ctest better to run NB-LIB sample code as a test	commit \| commitdiff \| tree
2021-01-21	Andrey Alekseenko	Keep the number of tMPI ranks consistent with the number...	commit \| commitdiff \| tree
2021-01-21	Szilárd Páll	Minor naming fix in OpenCL nbnxm kernels	commit \| commitdiff \| tree
2021-01-07	Gilles Gouaillardet	arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Add trivial const qualifiers for inputrec	commit \| commitdiff \| tree
2021-01-07	Paul Bauer	Fix nightly webpage upload	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Simplify test mdp handling	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Reduce code duplication between Berendsen and c-rescale...	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Respect user input for nstcomm	commit \| commitdiff \| tree
2021-01-05	Szilárd Páll	Update src/regressiontests URLs to https	commit \| commitdiff \| tree
2021-01-05	Kevin Boyd	Fix broken random seed generation.	commit \| commitdiff \| tree
2020-12-31	Szilárd Páll	Bump version post-release to rc2	commit \| commitdiff \| tree
2020-12-18	Mark Abraham	Merge branch release-2021	commit \| commitdiff \| tree
2020-12-14	Paul Bauer	Fix pull group index handling	commit \| commitdiff \| tree
2020-12-14	Magnus Lundborg	Fix incorrect AWH free-energy output with multiple...	commit \| commitdiff \| tree
2020-12-11	Pascal Merz	Restrict force frame comparison for FEP tests	commit \| commitdiff \| tree
2020-12-07	Pascal Merz	Fix Nose-Hoover conserved energy	commit \| commitdiff \| tree
2020-12-04	M. Eric Irrgang	Add CI jobs for gmxapi 0.3	commit \| commitdiff \| tree
2020-12-04	M. Eric Irrgang	Update rules for release-2021.	commit \| commitdiff \| tree
2020-12-04	M. Eric Irrgang	Separate job script files for gmxapi package versions.	commit \| commitdiff \| tree
2020-12-03	M. Eric Irrgang	Improve gmxapi C++ test coverage for failed mdrun.	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Fixes post submit broken by 05f02ab82	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Separate simulator comparison tests	commit \| commitdiff \| tree
2020-11-30	Paul Bauer	Add tests for newer GCC versions	commit \| commitdiff \| tree
2020-11-29	M. Eric Irrgang	Improve accessibility of pytest documentation.	commit \| commitdiff \| tree
2020-11-29	Paul Bauer	Fix build on CentOS 7	commit \| commitdiff \| tree
2020-11-24	Paul Bauer	Fix gmx h2order -d option	commit \| commitdiff \| tree
2020-11-17	M. Eric Irrgang	Separate the testutils module.	commit \| commitdiff \| tree
2020-11-12	M. Eric Irrgang	Provide common library headers through new CMake target.	commit \| commitdiff \| tree
2020-11-11	Andrey Alekseenko	Make eelType and evdwType scoped enums, + cleanup	commit \| commitdiff \| tree
2020-11-10	Andrey Alekseenko	Fix "GMX_CUDA\|OCL_NB_EWALD_TWINCUT is disabling twin...	commit \| commitdiff \| tree
2020-11-09	Paul Bauer	Use images from GitLab docker repository	commit \| commitdiff \| tree
2020-11-09	Andrey Alekseenko	Fix intemittent MdrunIOTests segfault	commit \| commitdiff \| tree
2020-11-05	Berk Hess	Copy position restraint parameters with MTS	commit \| commitdiff \| tree
2020-11-04	Mark Abraham	Fix use of config.h in halo exchange tests	commit \| commitdiff \| tree
2020-11-03	Alan Gray	Add more halo exchange unit test variations	commit \| commitdiff \| tree
2020-11-03	Szilárd Páll	Add missing wallcycle_stop	commit \| commitdiff \| tree
2020-11-03	Magnus Lundborg	Remove TODO regarding AWH cover threshold along lambda...	commit \| commitdiff \| tree
2020-10-30	Paul Bauer	Fix build issues with Clang CUDA	commit \| commitdiff \| tree
2020-10-27	Szilárd Páll	Fix clang-tidy v10 warnigns in OpenCL kernels	commit \| commitdiff \| tree
2020-10-23	Mark Abraham	Merge branch release-2021	commit \| commitdiff \| tree
2020-10-22	Artem Zhmurov	Introduce intermediate variable so that compiler will...	commit \| commitdiff \| tree
2020-10-22	Mark Abraham	Compile host code with c++14 where needed	commit \| commitdiff \| tree
2020-10-22	Christian Blau	Change outdated remdine references to gitlab	commit \| commitdiff \| tree
2020-10-22	Szilárd Páll	Add missing GPU force reduction cycle counting	commit \| commitdiff \| tree
2020-10-21	Mark Abraham	Fix C++ language flag propagation to nvcc	commit \| commitdiff \| tree
2020-10-18	Paul Bauer	Enable MSVC and MacOSX testing on Github	commit \| commitdiff \| tree
2020-10-14	Mark Abraham	Fix compilation with MSVC	commit \| commitdiff \| tree
2020-10-14	Mark Abraham	Fix string interpolation error	commit \| commitdiff \| tree
2020-10-12	Gilles Gouaillardet	Fix nblib flags	commit \| commitdiff \| tree
2020-10-12	Artem Zhmurov	Fix the seeding of PRNG when it is used instead of RG	commit \| commitdiff \| tree
2020-10-09	Magnus Lundborg	AWH: Remove random term from FEP tests	commit \| commitdiff \| tree
2020-10-08	M. Eric Irrgang	Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.	commit \| commitdiff \| tree
2020-10-08	Andrey Alekseenko	Activate SYCL build on CI	commit \| commitdiff \| tree
2020-10-07	Mark Abraham	Update to oneAPI beta09	commit \| commitdiff \| tree
2020-10-07	Andrey Alekseenko	Make LeapFrogGpu less tied to CUDA	commit \| commitdiff \| tree
2020-10-02	Alan Gray	Use workload data structures for GPU halo exchange...	commit \| commitdiff \| tree
2020-10-01	Paul Bauer	Break up MPI tests	commit \| commitdiff \| tree
2020-09-30	Paul Bauer	Add new GROMACS logo and use it in the manual.	commit \| commitdiff \| tree
2020-09-29	Pascal Merz	Fix bug resetting mdatoms masses to lambda=0 state	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Clarifications for ResourceAssignment interface.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Support ResourceAssignment interface for tMPI library...	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Allow MPI-enabled clients to provide the library communicator.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Use MpiContextManager to provide MPI communicator.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Relocate MpiContextManager.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Interface updates allowing client to provide MPI communicator.	commit \| commitdiff \| tree
2020-09-28	Mark Abraham	Fix check for BitScanReverse64	commit \| commitdiff \| tree
2020-09-28	Berk Hess	Fix dispersion correction table generation	commit \| commitdiff \| tree
2020-09-25	Andrey Alekseenko	Fix #3668	commit \| commitdiff \| tree
2020-09-25	Pascal Merz	Replace FramesToCompare enum by MaxNumFrames	commit \| commitdiff \| tree
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