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

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2020-09-24	Paul Bauer	Allow deployment of nightly webpage to server	commit \| commitdiff \| tree
2020-09-23	Alan Gray	Add regression tests for gpucomm paths	commit \| commitdiff \| tree
2020-09-22	Christian Blau	Nelder-Mead downhill simplex optimisation	commit \| commitdiff \| tree
2020-09-21	Pascal Merz	Checkpointdata DD followup	commit \| commitdiff \| tree
2020-09-21	Gilles Gouaillardet	simd/impl_none: add missing macros	commit \| commitdiff \| tree
2020-09-21	Magnus Lundborg	AWH avoid constructors only differing in parameter...	commit \| commitdiff \| tree
2020-09-21	Artem Zhmurov	Do not run PinnedMemoryCheckerTest when there are no...	commit \| commitdiff \| tree
2020-09-20	Andrey Alekseenko	Add NVIDIA GPU compatibility check, following issue...	commit \| commitdiff \| tree
2020-09-20	Artem Zhmurov	Set active device when the device stream manager is...	commit \| commitdiff \| tree
2020-09-20	Artem Zhmurov	Allow using old environment variables, but print deprecation...	commit \| commitdiff \| tree
2020-09-18	Berk Hess	Remove cutoff_scheme from t_forcerec and interaction_const_t	commit \| commitdiff \| tree
2020-09-17	Artem Zhmurov	Remove the CPU hardware context from the general list...	commit \| commitdiff \| tree
2020-09-16	Mark Abraham	Activate AMD OpenCL build in release matrix	commit \| commitdiff \| tree
2020-09-16	Christian Blau	Extend user docs on affine transformations for densities	commit \| commitdiff \| tree
2020-09-16	Pascal Merz	Implement modular checkpointing	commit \| commitdiff \| tree
2020-09-15	Artem Zhmurov	Use common device context header for OpenCL	commit \| commitdiff \| tree
2020-09-15	Paul Bauer	Break off some tests from mdrun tests	commit \| commitdiff \| tree
2020-09-15	M. Eric Irrgang	Remove outdated workaround.	commit \| commitdiff \| tree
2020-09-15	Berk Hess	Only extend Ewald table when necessary	commit \| commitdiff \| tree
2020-09-15	Erik Lindahl	Enable GMX_GPU=SYCL compiles	commit \| commitdiff \| tree
2020-09-15	Alan Gray	Pass devFlags into createSimulationWorkload replacing...	commit \| commitdiff \| tree
2020-09-14	M. Eric Irrgang	Refine the CMakeLists.txt for MPI gmxapi tests.	commit \| commitdiff \| tree
2020-09-13	Berk Hess	Decouple nsttcouple and nstpcouple from nstlist	commit \| commitdiff \| tree
2020-09-11	Artem Zhmurov	Define stubs for GPU data structures in SYCL to make...	commit \| commitdiff \| tree
2020-09-10	Roland Schulz	Fix Visual Studio build	commit \| commitdiff \| tree
2020-09-10	Roland Schulz	Simpify CheckpointData	commit \| commitdiff \| tree
2020-09-08	Alan Gray	Bug fix in call to deviceStreamManager constructor	commit \| commitdiff \| tree
2020-09-08	Pascal Merz	Make legacy energy elements use CheckpointData	commit \| commitdiff \| tree
2020-09-07	Artem Zhmurov	Access the device status directly, remove the getter	commit \| commitdiff \| tree
2020-09-06	Pascal Merz	Prepare legacy checkpoint for modular simulator checkpointing	commit \| commitdiff \| tree
2020-09-03	Magnus Lundborg	Print lambda state to log file if using AWH for FEP.	commit \| commitdiff \| tree
2020-09-02	Berk Hess	Enable splitting of listed interaction calculation	commit \| commitdiff \| tree
2020-09-02	Gilles Gouaillardet	Fix improved SIMD angles()	commit \| commitdiff \| tree
2020-08-31	Paul Bauer	Merge branch 'release-2020' into master	commit \| commitdiff \| tree
2020-08-26	Mark Abraham	Permit build with CUDA 11.0	commit \| commitdiff \| tree
2020-08-26	Gilles Gouaillardet	fix check_assign_interactions_atom()	commit \| commitdiff \| tree
2020-08-20	Erik Lindahl	Enable CI testing of OpenAPI / OpenCL	commit \| commitdiff \| tree
2020-08-17	Mark Abraham	Restore use of CUDA 11.0 in CI	commit \| commitdiff \| tree
2020-08-17	Paul Bauer	Fix clang-format	commit \| commitdiff \| tree
2020-08-17	Mark Abraham	Build fewer unnecessary SIMD kernels in CI	commit \| commitdiff \| tree
2020-08-16	Pascal Merz	Modular simulator: Don't wrap std::function in unique_ptr	commit \| commitdiff \| tree
2020-08-14	Artem Zhmurov	Fix DeviceStreamManager tests	commit \| commitdiff \| tree
2020-08-12	Jeff Hammond	implement AVX-512 second FMA detection	commit \| commitdiff \| tree
2020-08-07	Mark Abraham	Fix release build warning	commit \| commitdiff \| tree
2020-07-31	M. Eric Irrgang	Fix some minor typesetting issues.	commit \| commitdiff \| tree
2020-07-31	M. Eric Irrgang	Improve install docs links.	commit \| commitdiff \| tree
2020-07-31	Berk Hess	Move foreign potential energy accumulation	commit \| commitdiff \| tree
2020-07-29	M. Eric Irrgang	Use GMXAPI CMake option guard for gmxapi target declaration.	commit \| commitdiff \| tree
2020-07-29	Kevin Boyd	Fix undefined behavior flagged by UBSAN	commit \| commitdiff \| tree
2020-07-29	Artem Zhmurov	Revert c++-17 features that are not supported by CUDA...	commit \| commitdiff \| tree
2020-07-27	Paul Bauer	Revert "Change builds that use failing docker containers"	commit \| commitdiff \| tree
2020-07-09	Paul Bauer	Prepare for GROMACS 2020.4	commit \| commitdiff \| tree
2020-07-09	Paul Bauer	GROMACS version 2020.3	commit \| commitdiff \| tree
2020-07-01	Roland Schulz	Simplify Iterators	commit \| commitdiff \| tree
2020-07-01	Paul Bauer	Disable failing builds for master branch	commit \| commitdiff \| tree
2020-06-26	Paul Bauer	Make DSSP default path configurable	commit \| commitdiff \| tree
2020-06-26	Roland Schulz	MKL NULL->nullptr and remove dead code	commit \| commitdiff \| tree
2020-06-25	Mark Abraham	Restored the comment	commit \| commitdiff \| tree
2020-06-25	Artem Zhmurov	Make cl_nbparam into a struct	commit \| commitdiff \| tree
2020-06-24	Berk Hess	Add class ListedForces	commit \| commitdiff \| tree
2020-06-24	Berk Hess	Change grompp disres cost to linear	commit \| commitdiff \| tree
2020-06-24	Roland Schulz	Fix clFFT build without GMX_LOAD_PLUGINS	commit \| commitdiff \| tree
2020-06-23	Berk Hess	Add virtual site with one constructing atom	commit \| commitdiff \| tree
2020-06-23	Kevin Boyd	[WIP] Run regression tests under ASAN	commit \| commitdiff \| tree
2020-06-22	M. Eric Irrgang	Reformat pairs.cpp	commit \| commitdiff \| tree
2020-06-22	M. Eric Irrgang	Use Gromacs::gmx target to hint gmxapi tests.	commit \| commitdiff \| tree
2020-06-17	Erik Lindahl	Simplified uniform GPU selection in CMake	commit \| commitdiff \| tree
2020-06-15	Erik Lindahl	Replace trivalue options with plain booleans	commit \| commitdiff \| tree
2020-06-12	Artem Zhmurov	Replace compile_cpp_as_cuda(...) with CUDA runtime...	commit \| commitdiff \| tree
2020-06-11	Paul Bauer	Fix false initialization values in gmx hbond	commit \| commitdiff \| tree
2020-06-10	Paul Bauer	Proper fix for gmx do_dssp	commit \| commitdiff \| tree
2020-06-09	M. Eric Irrgang	Compartmentalize job rules.	commit \| commitdiff \| tree
2020-06-09	Artem Zhmurov	Make SD stuff private for update.cpp	commit \| commitdiff \| tree
2020-06-09	Artem Zhmurov	Make SD stuff private for update.cpp	commit \| commitdiff \| tree
2020-06-05	Paul Bauer	Fix segmentation fault when reading energy terms	commit \| commitdiff \| tree
2020-06-05	Berk Hess	Remove COM from SETTLE	commit \| commitdiff \| tree
2020-06-05	Artem Zhmurov	Make a error message less confusing	commit \| commitdiff \| tree
2020-06-05	Paul Bauer	Use moltype directly for obtaining residueAtomRanges	commit \| commitdiff \| tree
2020-06-04	Paul Bauer	Add ability to chose regressiontest commit and branch	commit \| commitdiff \| tree
2020-06-04	Terry Mahaffey	Remove the c++14 flag for CUDA builds on Windows. This...	commit \| commitdiff \| tree
2020-06-04	Artem Zhmurov	Cool quote	commit \| commitdiff \| tree
2020-06-03	Erik Lindahl	Remove 'register' storage class in clFFT	commit \| commitdiff \| tree
2020-06-03	Gilles Gouaillardet	nonbonded-benchmark: run combrule=none when the -all...	commit \| commitdiff \| tree
2020-06-02	Paul Bauer	Add function to get residue start and end	commit \| commitdiff \| tree
2020-06-01	Mark Abraham	Fix atomics configure test	commit \| commitdiff \| tree
2020-05-29	Mark Abraham	Make Cygwin build work	commit \| commitdiff \| tree
2020-05-28	M. Eric Irrgang	Remove unused (and broken) image from Docker image...	commit \| commitdiff \| tree
2020-05-26	Artem Zhmurov	Remove the dependence on Constraints object on t_mdatoms	commit \| commitdiff \| tree
2020-05-25	Paul Bauer	Fix clang-tidy warnings	commit \| commitdiff \| tree
2020-05-23	Paul Bauer	Modernize convert-tpr	commit \| commitdiff \| tree
2020-05-23	Paul Bauer	Add tests for tool help output writing	commit \| commitdiff \| tree
2020-05-22	Paul Bauer	Avoid parsing of fatalerror.cpp as lint failure	commit \| commitdiff \| tree
2020-05-15	Artem Zhmurov	Unify CUDA and OpenCL lookup-table creation	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Reduce console log output from sample_restraint tests.	commit \| commitdiff \| tree
2020-05-14	Berk Hess	Extract postProcessForceWithShiftForces()	commit \| commitdiff \| tree
2020-05-14	Paul Bauer	Avoid CI errors from overloading resources	commit \| commitdiff \| tree
2020-05-12	Berk Hess	Extract helper force buffers to a separate class	commit \| commitdiff \| tree
2020-05-12	Berk Hess	Refactor virtual site interface	commit \| commitdiff \| tree
2020-05-12	Paul Bauer	Fix archive build	commit \| commitdiff \| tree
2020-05-07	Berk Hess	Avoid warning during PME tuning	commit \| commitdiff \| tree
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