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

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2021-06-28	M. Eric Irrgang	Restore gmxapi._gmxapi.add_mdmodule() Python functionality.	commit \| commitdiff \| tree
2021-06-16	Mark Abraham	Fix reporting of quadrupole moment	commit \| commitdiff \| tree
2021-06-01	Paul Bauer	Fix gmx nmr -viol option	commit \| commitdiff \| tree
2021-05-24	Berk Hess	Fix incorrectly sized ga2la hash table	commit \| commitdiff \| tree
2021-05-17	Paul Bauer	Fix webpage build	commit \| commitdiff \| tree
2021-05-17	Paul Bauer	Add missing release note	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
2021-05-03	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
2021-04-22	Paul Bauer	Fix build with gcc-11	commit \| commitdiff \| tree
2021-04-15	Andrey Alekseenko	Ensure coordinates are copied for dipole moment calculation	commit \| commitdiff \| tree
2021-03-25	Paul Bauer	Fix webpage build	commit \| commitdiff \| tree
2021-03-23	Paul Bauer	Fix gromos bond types	commit \| commitdiff \| tree
2021-03-23	Paul Bauer	Prevent creating string from nullptr in plugin loading	commit \| commitdiff \| tree
2021-03-11	Andrey Alekseenko	Disable GPU update in the presence of frozen atoms	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	Prepare branch for 2021.2 point release	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	GROMACS 2021.1 release	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	Fix copyright check	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	Record Power9 test issues	commit \| commitdiff \| tree
2021-03-05	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	commit \| commitdiff \| tree
2021-03-03	Paul Bauer	GROMACS 2020.6 release	commit \| commitdiff \| tree
2021-03-01	Berk Hess	Fix mass perturbation to dH/dlambda	commit \| commitdiff \| tree
2021-02-26	Paul Bauer	Fix webpage build	commit \| commitdiff \| tree
2021-02-26	Mark Abraham	Fix MiMiC with vsites	commit \| commitdiff \| tree
2021-02-05	Mark Abraham	Ensure GoogleTest builds properly	commit \| commitdiff \| tree
2021-02-05	Cathrine Bergh	Updated logos	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Fix refactoring issue	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Add necessary include	commit \| commitdiff \| tree
2021-01-29	Szilárd Páll	Improve CUDA codegen flags	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	GROMACS 2021 release	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	Fix formatting in random/seed.cpp	commit \| commitdiff \| tree
2021-01-28	kanduri	Fix failing listed-forces test	commit \| commitdiff \| tree
2021-01-28	Andrey Alekseenko	Reintroduce CI job descriptions	commit \| commitdiff \| tree
2021-01-27	Mark Abraham	Test python 3.9.1	commit \| commitdiff \| tree
2021-01-26	Paul Bauer	Add new sample script for listed forces	commit \| commitdiff \| tree
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
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