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

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2021-04-27	Joe Jordan	Constructor for t_mde_delta_h_coll	commit \| commitdiff \| tree
2021-04-23	Berk Hess	Specialize jacobi() for 3 dimensions	commit \| commitdiff \| tree
2021-04-23	Artem Zhmurov	Make SETTLE setup code platform-agnostic	commit \| commitdiff \| tree
2021-04-22	Artem Zhmurov	Make LINCS setup code platform-agnostic	commit \| commitdiff \| tree
2021-04-22	Mark Abraham	More renaming for UpdateGroups	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Use consistent naming for update groups	commit \| commitdiff \| tree
2021-04-19	Paul Bauer	Set matching number of ranks for OpenCL GPU tests	commit \| commitdiff \| tree
2021-04-16	Gaurav Garg	Remove thread-MPI limitation for GPU direct PME-PP...	commit \| commitdiff \| tree
2021-04-14	Paul Bauer	Modernize wallcycle counting	commit \| commitdiff \| tree
2021-04-13	Gaurav Garg	Remove thread-MPI limitation for GPU PP Halo exchange	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Expose init_interaction_const and move to correct header...	commit \| commitdiff \| tree
2021-04-12	Mark Abraham	Relax default tolerance on pressure comparisons	commit \| commitdiff \| tree
2021-04-11	Pascal Merz	Propagate from current rather than previous position	commit \| commitdiff \| tree
2021-04-11	Christoph Junghans	template: fix build	commit \| commitdiff \| tree
2021-04-11	Andrey Alekseenko	Move ScalingMatrix to common GPU update code.	commit \| commitdiff \| tree
2021-03-31	Berk Hess	Use EnumerationArray for pull isAngleType	commit \| commitdiff \| tree
2021-03-31	Artem Zhmurov	Fix conditional on when DtoH forces copy occur	commit \| commitdiff \| tree
2021-03-29	Joe Jordan	Move nsgrid header/source from mdlib to domdec	commit \| commitdiff \| tree
2021-03-26	Paul Bauer	Change logic for checksumming availability	commit \| commitdiff \| tree
2021-03-25	Mark Abraham	Fixed unused variable warning	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use ArrayRef in signatures of constraints and some...	commit \| commitdiff \| tree
2021-03-23	Szilárd Páll	Fix deviceIdsAssigned() to return a unique list of IDs	commit \| commitdiff \| tree
2021-03-23	Joe Jordan	Modernize t_nrnb	commit \| commitdiff \| tree
2021-03-23	Gaurav Garg	Detect CUDA-aware support in underlying MPI implementation	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Remove mdatoms from forceprovider call signature	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Use ArrayRef in ewald_LRcorrection	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Make non bonded energy terms enum class	commit \| commitdiff \| tree
2021-03-17	Paul Bauer	Fix errors overlooked in gmx msd changes	commit \| commitdiff \| tree
2021-03-16	Artem Zhmurov	Unify gpu_init_atomdata(...) function	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Add subcycle counting to MPI build	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Move M_PI definition to math/units.h	commit \| commitdiff \| tree
2021-03-05	Mark Abraham	Introduce StringToEnumValue	commit \| commitdiff \| tree
2021-03-04	Szilárd Páll	Simplify LJ parameter lookup	commit \| commitdiff \| tree
2021-03-02	Andrey Alekseenko	Set up build with hipSYCL	commit \| commitdiff \| tree
2021-03-01	Joe Jordan	Use const ref for mtop and inputrec in EnergyOutput...	commit \| commitdiff \| tree
2021-02-26	Paul Bauer	Add coverage build to post merge	commit \| commitdiff \| tree
2021-02-18	Paul Bauer	Update CMake requirement to 3.16.3	commit \| commitdiff \| tree
2021-02-17	Pascal Merz	Introduce test checking freeze groups	commit \| commitdiff \| tree
2021-02-16	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 5	commit \| commitdiff \| tree
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
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