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

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2021-01-26	Szilárd Páll	Change default Ewald kernel to tabulated on NVIDIA...	commit \| commitdiff \| tree
2021-01-26	Mark Abraham	Fix default for xpm2gmx tick-mark spacings	commit \| commitdiff \| tree
2021-01-26	Pascal Merz	Enable grompp to read virtual_site1	commit \| commitdiff \| tree
2021-01-25	Mark Abraham	Log progress from gmx msd better	commit \| commitdiff \| tree
2021-01-25	Berk Hess	MTS release note	commit \| commitdiff \| tree
2021-01-20	Paul Bauer	Use correct python interpreter cmake check	commit \| commitdiff \| tree
2021-01-19	Szilárd Páll	Disable CUDA textures on NVIDIA Volta	commit \| commitdiff \| tree
2021-01-19	Mark Abraham	Deprecate mdrun -deffnm	commit \| commitdiff \| tree
2021-01-19	Pascal Merz	Fix modular simulator log writing in fresh simulation...	commit \| commitdiff \| tree
2021-01-19	Szilárd Páll	Add G. Gouaillardet to the list of contributors	commit \| commitdiff \| tree
2021-01-12	Berk Hess	Avoid NMR restraints calls for MTS levels > 0	commit \| commitdiff \| tree
2021-01-07	Paul Bauer	Add new GROMACS logo	commit \| commitdiff \| tree
2021-01-07	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	commit \| commitdiff \| tree
2021-01-07	Christian Blau	Prepare for GROMACS 2020.6	commit \| commitdiff \| tree
2021-01-06	Christian Blau	GROMACS version 2020.5	commit \| commitdiff \| tree
2020-12-11	Pascal Merz	Fix trx frame reading from modular simulator checkpoint...	commit \| commitdiff \| tree
2020-12-09	Paul Bauer	Fix indexing bug in electric field module	commit \| commitdiff \| tree
2020-12-09	Andrey Alekseenko	Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels	commit \| commitdiff \| tree
2020-12-09	Mark Abraham	Fix compilation and tests with icc 19.1.2	commit \| commitdiff \| tree
2020-12-09	Pascal Merz	Fix and activate tests for kv-tree checkpoint functions	commit \| commitdiff \| tree
2020-11-30	M. Eric Irrgang	Explicitly use xunit2 schema for pytest output.	commit \| commitdiff \| tree
2020-11-25	Paul Bauer	Fix cyclecounters on x32	commit \| commitdiff \| tree
2020-11-24	Erik Lindahl	Fix frexp() for ARM neon SIMD.	commit \| commitdiff \| tree
2020-11-24	Paul Bauer	Merge branch 'origin/release-2020' into merge-2020...	commit \| commitdiff \| tree
2020-11-24	Erik Lindahl	Make sure frexp() returns correct for argument 0.0	commit \| commitdiff \| tree
2020-11-24	Artem Zhmurov	Improve handling of CUDA API errors	commit \| commitdiff \| tree
2020-11-23	M. Eric Irrgang	Look for the various possible names of the gromacs...	commit \| commitdiff \| tree
2020-11-17	Joe Jordan	Remove some extraneous compiler flags from nblib	commit \| commitdiff \| tree
2020-11-13	Gilles Gouaillardet	Detect ARM SVE Vector length if possible	commit \| commitdiff \| tree
2020-11-12	Paul Bauer	Fix thread mpi linking for mdrun only build	commit \| commitdiff \| tree
2020-11-12	Paul Bauer	Restore correct dynamics linking behaviour	commit \| commitdiff \| tree
2020-11-11	Paul Bauer	Fix gmx do_dssp CHARMM support	commit \| commitdiff \| tree
2020-11-11	Paul Bauer	Fix segmentation fault in gmx pairdist	commit \| commitdiff \| tree
2020-11-10	Berk Hess	Fix dHdl and foreign energy clearing at checkpointing	commit \| commitdiff \| tree
2020-11-09	Andrey Alekseenko	Add SYCL implementation of LeapFrogGpu	commit \| commitdiff \| tree
2020-11-09	Joe Jordan	Add backend for nblib listed forces API	commit \| commitdiff \| tree
2020-11-09	Artem Zhmurov	Remove source file that is no longer in use	commit \| commitdiff \| tree
2020-11-09	Berk Hess	Move implementation to cpp file	commit \| commitdiff \| tree
2020-11-09	Alan Gray	Use dynamically allocated unique pointers for GPU halo...	commit \| commitdiff \| tree
2020-11-05	Paul Bauer	Allow pdb2gmx to handle cyclic molecules	commit \| commitdiff \| tree
2020-11-05	Paul Bauer	Allow CUDA build tests to succeed without GPU	commit \| commitdiff \| tree
2020-11-05	Mark Abraham	Stop showing wrong README on GitHub front page	commit \| commitdiff \| tree
2020-11-05	Paul Bauer	Limit parallelism in Github CI	commit \| commitdiff \| tree
2020-11-05	Berk Hess	Disable MTS with SD integrator	commit \| commitdiff \| tree
2020-11-05	Mark Abraham	Improve issues with CUDA interacting with std flags	commit \| commitdiff \| tree
2020-11-03	Alan Gray	Extend halo exchange unit test to GPU codepath	commit \| commitdiff \| tree
2020-11-03	Gilles Gouaillardet	timing: try to directly retrieve gmx_cycles_calibrate...	commit \| commitdiff \| tree
2020-11-03	Artem Zhmurov	Make the message why GPU bondeds are not available...	commit \| commitdiff \| tree
2020-11-03	Paul Bauer	Add Clang CUDA build to CI	commit \| commitdiff \| tree
2020-11-02	M. Eric Irrgang	Remove an unnecessary transitive dependency of imported...	commit \| commitdiff \| tree
2020-10-30	Paul Bauer	Add missing fix for Clang CUDA	commit \| commitdiff \| tree
2020-10-30	Joe Jordan	Introduce nblib versioning	commit \| commitdiff \| tree
2020-10-30	Andrey Alekseenko	Rework handling of PATH-like variables in GMXRC.bash/zsh	commit \| commitdiff \| tree
2020-10-29	Paul Bauer	Fix CUDA code issues	commit \| commitdiff \| tree
2020-10-29	Paul Bauer	Default initialize pull datastructures	commit \| commitdiff \| tree
2020-10-28	Berk Hess	Correct AWH initial histogram size	commit \| commitdiff \| tree
2020-10-28	Gilles Gouaillardet	options: add the eftCSV OptionFileType	commit \| commitdiff \| tree
2020-10-27	Paul Bauer	Mix minor clang-tidy warning in double	commit \| commitdiff \| tree
2020-10-27	M. Eric Irrgang	Use the correct CI script for sample_restraint jobs.	commit \| commitdiff \| tree
2020-10-27	M. Eric Irrgang	Normalize FindMPI hints.	commit \| commitdiff \| tree
2020-10-27	M. Eric Irrgang	Clarify behavior of LegacyMdrunOptions.	commit \| commitdiff \| tree
2020-10-26	Roland Schulz	Make install-guide MPI consistent	commit \| commitdiff \| tree
2020-10-26	Artem Zhmurov	Clear constraints RMSD values upon domains reset	commit \| commitdiff \| tree
2020-10-22	M. Eric Irrgang	Use updated CI pipeline rules for Python package tests.	commit \| commitdiff \| tree
2020-10-22	Artem Zhmurov	Fix formatting of the authors list	commit \| commitdiff \| tree
2020-10-21	Christian Blau	Ensure that gmx covar does not access indices out of...	commit \| commitdiff \| tree
2020-10-21	Szilárd Páll	Add missing cycle counting for GPU halo exchange calls	commit \| commitdiff \| tree
2020-10-21	Christian Blau	Clarify that mdtutorials are not provided by the gromacs...	commit \| commitdiff \| tree
2020-10-20	M. Eric Irrgang	Update gmxapi version details.	commit \| commitdiff \| tree
2020-10-20	Paul Bauer	Merge branch 'origin/release-2020' into merge-release...	commit \| commitdiff \| tree
2020-10-20	Szilárd Páll	Allow gcc-9 on Power 9	commit \| commitdiff \| tree
2020-10-20	Paul Bauer	Update CI rules for release-2021	commit \| commitdiff \| tree
2020-10-20	Paul Bauer	GROMACS 2021 first beta release	commit \| commitdiff \| tree
2020-10-20	Paul Bauer	Revert "GROMACS 2021 first beta release"	commit \| commitdiff \| tree
2020-10-20	Paul Bauer	GROMACS 2021 first beta release	commit \| commitdiff \| tree
2020-10-19	Paul Bauer	Add release highlights	commit \| commitdiff \| tree
2020-10-19	Paul Bauer	Revert "Add muparser and CMake handling"	commit \| commitdiff \| tree
2020-10-19	Erik Lindahl	New Twitter-based quote	commit \| commitdiff \| tree
2020-10-19	Alan Gray	Halo exchange unit test for pre-existing CPU codepath	commit \| commitdiff \| tree
2020-10-16	Magnus Lundborg	When loading AWH user data do not convolve the bias...	commit \| commitdiff \| tree
2020-10-16	Mark Abraham	Fixes for clang 11	commit \| commitdiff \| tree
2020-10-15	Andrey Alekseenko	Increase tolerances for NBlibTest.SpcMethanolForcesAreCorrec...	commit \| commitdiff \| tree
2020-10-14	Mark Abraham	Fix bonded tests	commit \| commitdiff \| tree
2020-10-14	Andrey Alekseenko	Revert "CUDA nightly fail: Dirty hack"	commit \| commitdiff \| tree
2020-10-13	Paul Bauer	Fix missing copyright and release notes	commit \| commitdiff \| tree
2020-10-13	Joe Jordan	Fix segfault in pull reading	commit \| commitdiff \| tree
2020-10-09	Andrey Alekseenko	api/nblib/tests/integrator.cpp: Minor changes	commit \| commitdiff \| tree
2020-10-09	Artem Zhmurov	Cool quote picking can freeze when hardware random...	commit \| commitdiff \| tree
2020-10-09	Christian Blau	Remove dysfunctional QMMM interface pt5	commit \| commitdiff \| tree
2020-10-09	Paul Bauer	Remove under the hood editing of pdb files	commit \| commitdiff \| tree
2020-10-07	Paul Bauer	Fix download location for regressiontests	commit \| commitdiff \| tree
2020-10-07	Andrey Alekseenko	mdlib/tests/leapfrog: Make GPU tests more platform...	commit \| commitdiff \| tree
2020-10-07	Paul Bauer	Fix SYCL compilation	commit \| commitdiff \| tree
2020-10-07	Paul Bauer	Merge branch 'origin/release-2020' into merge-release...	commit \| commitdiff \| tree
2020-10-06	Paul Bauer	Prepare for GROMACS 2020.5	commit \| commitdiff \| tree
2020-10-05	M. Eric Irrgang	Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.	commit \| commitdiff \| tree
2020-10-05	Pascal Merz	Fix ForceBuffers compiler warning	commit \| commitdiff \| tree
2020-10-02	Mark Abraham	Cleaned up CUDA compilation	commit \| commitdiff \| tree
2020-10-02	Paul Bauer	Work-around for RDRAND returning -1 on Ryzen	commit \| commitdiff \| tree
2020-10-02	M. Eric Irrgang	Let gmxapi installation record the GROMACS library...	commit \| commitdiff \| tree
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