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

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2021-06-29	M. Eric Irrgang	Fix python_packaging Dockerfiles.	commit \| commitdiff \| tree
2021-06-29	Paul Bauer	Merge branch release-2021 into master	commit \| commitdiff \| tree
2021-06-29	M. Eric Irrgang	Allow gmxapi.commandline.cli to check GMXBIN.	commit \| commitdiff \| tree
2021-06-29	Andrey Alekseenko	Revert "Enable back floating-point exceptions for SYCL...	commit \| commitdiff \| tree
2021-06-29	Dmitry Morozov	Fix leak in copy_t_atoms	commit \| commitdiff \| tree
2021-06-28	M. Eric Irrgang	Restore gmxapi._gmxapi.add_mdmodule() Python functionality.	commit \| commitdiff \| tree
2021-06-25	M. Eric Irrgang	apply reviewer suggestions	commit \| commitdiff \| tree
2021-06-25	M. Eric Irrgang	Don't run full CI when stages fail.	commit \| commitdiff \| tree
2021-06-24	M. Eric Irrgang	Let gmxapi.commandline access GROMACS installation...	commit \| commitdiff \| tree
2021-06-24	Andrey Alekseenko	SYCL NBNXM: Use hand-crafted energy reduction	commit \| commitdiff \| tree
2021-06-21	Mark Abraham	Continue fixing warnings with clang as host compiler	commit \| commitdiff \| tree
2021-06-18	Berk Hess	Speed up grompp LJ parameter generation	commit \| commitdiff \| tree
2021-06-18	Andrey Alekseenko	Update device detection code for hipSYCL	commit \| commitdiff \| tree
2021-06-18	Pascal Merz	Introduce ReferenceTemperatureManager	commit \| commitdiff \| tree
2021-06-17	Mark Abraham	Fix warnings when clang is the CUDA host compiler	commit \| commitdiff \| tree
2021-06-17	Andrey Alekseenko	Fix clang-format in src/gromacs/fft/fft_mkl.cpp	commit \| commitdiff \| tree
2021-06-17	Mark Abraham	Rework -Weverything	commit \| commitdiff \| tree
2021-06-16	Pascal Merz	Prepare free energy element for external FEP state...	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Fix reporting of quadrupole moment	commit \| commitdiff \| tree
2021-06-15	Mark Abraham	Support testing CUDA-aware MPI in CI	commit \| commitdiff \| tree
2021-06-09	Joe Jordan	Move nbnxm setup responsibility to its own files and...	commit \| commitdiff \| tree
2021-06-09	Artem Zhmurov	Compute reference indices in GPU LINCS upon data preparation	commit \| commitdiff \| tree
2021-06-09	Joe Jordan	Expose and test getVdwKernelType	commit \| commitdiff \| tree
2021-06-09	Joe Jordan	Extend nblib listed pbc holder and template kernels	commit \| commitdiff \| tree
2021-06-08	Szilárd Páll	Work around hipSYCL buffer reinterpret error	commit \| commitdiff \| tree
2021-06-08	M. Eric Irrgang	Remove gmxapi roadmap.rst and acceptance tests.	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Add unit tests for topology sorting	commit \| commitdiff \| tree
2021-06-07	Alan Gray	Push GPU PME-PP force from PME task instead of pull...	commit \| commitdiff \| tree
2021-06-07	Andrey Alekseenko	Add SYCL-related information to the mdrun version header	commit \| commitdiff \| tree
2021-06-07	Joe Jordan	Miscellaneous updates from nblib	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Remove preprocessor usage for atomInfo	commit \| commitdiff \| tree
2021-06-02	Dmitry Morozov	Add notifications for MDModules that will be used in...	commit \| commitdiff \| tree
2021-06-01	Paul Bauer	Fix gmx nmr -viol option	commit \| commitdiff \| tree
2021-06-01	Eliane Briand	Fix gmx nmr -viol option	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Finish breaking up domdec_topology.cpp	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Move total bonded count to LocalTopologyChecker	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Partial renaming of cginfo to atom info	commit \| commitdiff \| tree
2021-05-31	Andrey Alekseenko	Add nightly CI test on OneAPI + Intel GPU	commit \| commitdiff \| tree
2021-05-28	Eliane Briand	Reworked convert-tpr runtime extension	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Move reverse topology code to its own translation unit	commit \| commitdiff \| tree
2021-05-27	Paul Bauer	Disable CUDA clang-tidy test	commit \| commitdiff \| tree
2021-05-26	Joe Jordan	Move t_forcetable and table enums to forcetable header	commit \| commitdiff \| tree
2021-05-26	Paul Bauer	Fix clang tidy version for CUDA	commit \| commitdiff \| tree
2021-05-25	Pascal Merz	Split expanded ensemble function	commit \| commitdiff \| tree
2021-05-25	Joe Jordan	Only Pass needed data to nonbonded param setup in forcerec	commit \| commitdiff \| tree
2021-05-24	Paul Bauer	Add CUDA clang tidy build to CI	commit \| commitdiff \| tree
2021-05-24	Paul Bauer	Apply clang-tidy-11 fixes to CUDA files	commit \| commitdiff \| tree
2021-05-24	Joe Jordan	Remove dead members from gmx_pme_t	commit \| commitdiff \| tree
2021-05-24	Berk Hess	Fix incorrectly sized ga2la hash table	commit \| commitdiff \| tree
2021-05-21	Szilárd Páll	Workaround for a hipSYCL assertion error	commit \| commitdiff \| tree
2021-05-20	Artem Zhmurov	Use MessageStringCollector class to construct error...	commit \| commitdiff \| tree
2021-05-20	ejjordan	Remove inputrec from do_ewald	commit \| commitdiff \| tree
2021-05-19	Paul Bauer	Add nullptr check in ArrayRef from array construction	commit \| commitdiff \| tree
2021-05-19	ejjordan	Remove forcerec from ewald_charge_correction	commit \| commitdiff \| tree
2021-05-18	Joe Jordan	Fix several doxygen errors	commit \| commitdiff \| tree
2021-05-17	Paul Bauer	Fix webpage build	commit \| commitdiff \| tree
2021-05-17	Artem Zhmurov	Move the stub for X buffer ops into OpenCL	commit \| commitdiff \| tree
2021-05-17	Mark Abraham	Refactor gmx_reverse_top_t	commit \| commitdiff \| tree
2021-05-17	Paul Bauer	Add missing release note	commit \| commitdiff \| tree
2021-05-14	Artem Zhmurov	Use appendIf(..) method of MessageStringCollector where...	commit \| commitdiff \| tree
2021-05-14	Artem Zhmurov	Remove extra device force getter from NBNXM	commit \| commitdiff \| tree
2021-05-10	Szilárd Páll	Move PME-GPU do_force() local bool into stepWorkload	commit \| commitdiff \| tree
2021-05-10	Pascal Merz	Clarify builder-time data, introduce simulation-time...	commit \| commitdiff \| tree
2021-05-07	Berk Hess	Make debug printing work with empty domains	commit \| commitdiff \| tree
2021-05-07	Paul Bauer	Merge branch release-2021 into merge-2021-into-master	commit \| commitdiff \| tree
2021-05-06	Paul Bauer	Use more modern clang for linters and sanitizers	commit \| commitdiff \| tree
2021-05-06	Paul Bauer	Remove UB in ArrayRef from array	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	Prepare branch for 2021.2 point release	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	GROMACS 2021.2 release	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	Fix include order	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	Apply misc clang-tidy-11 fixes	commit \| commitdiff \| tree
2021-05-04	Joe Jordan	Apply clang-tidy11 to statistics	commit \| commitdiff \| tree
2021-05-04	ejjordan	Preven extension of DDBondedChecking	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Decouple update-group aspects of vsites and constraints	commit \| commitdiff \| tree
2021-05-03	Artem Zhmurov	Fix clang-format	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Replace bool with enum class in DomdecOptions	commit \| commitdiff \| tree
2021-05-03	Joe Jordan	ArrayRef in pme	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Remove redundant store	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Fully define IndexGroupsAndNames	commit \| commitdiff \| tree
2021-05-03	Szilárd Páll	Allow using CPU PME with DD and GPU update	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Unify constructor of nbnxn_atomdata_t	commit \| commitdiff \| tree
2021-04-26	Artem Zhmurov	Clang-11 fixes for applied forces	commit \| commitdiff \| tree
2021-04-23	Pascal Merz	Prepare virial calculation for legacy md-vv pressure...	commit \| commitdiff \| tree
2021-04-22	Paul Bauer	Fixes from clang-tidy-11 for signal handling	commit \| commitdiff \| tree
2021-04-22	Paul Bauer	Fix MSVC build	commit \| commitdiff \| tree
2021-04-22	Paul Bauer	Fix build with gcc-11	commit \| commitdiff \| tree
2021-04-21	Joe Jordan	clang-tidy-11 fixes for gmxpreprocess	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Let LoggerTestHelper write cleaner tests	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Remove uses of std::bind	commit \| commitdiff \| tree
2021-04-20	Paul Bauer	Fix possible UB in ArrayRef construction	commit \| commitdiff \| tree
2021-04-17	Mark Abraham	Rename files to follow style	commit \| commitdiff \| tree
2021-04-16	Pascal Merz	Introduce position and velocity scaling propagators	commit \| commitdiff \| tree
2021-04-15	Andrey Alekseenko	Ensure coordinates are copied for dipole moment calculation	commit \| commitdiff \| tree
2021-04-14	Joe Jordan	Pass forcerec arguments instead of forcerec to gmx_nb_free_e...	commit \| commitdiff \| tree
2021-04-14	Andrey Alekseenko	Fix misc-misplaced-const clang-tidy warning	commit \| commitdiff \| tree
2021-04-14	Pascal Merz	Implement Nose-Hoover thermostat for leap-frog modular...	commit \| commitdiff \| tree
2021-04-14	Andrey Alekseenko	Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable	commit \| commitdiff \| tree
2021-04-13	Berk Hess	Implement dynamic pair search for EM	commit \| commitdiff \| tree
2021-04-13	Kevin Boyd	Replace static trajectoryanalysismoduledata methods...	commit \| commitdiff \| tree
2021-04-13	Kevin Boyd	Add basic position restraints test	commit \| commitdiff \| tree
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