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2021-03-09	Joe Jordan	Use constexpr for physical constants and move them...	commit \| commitdiff \| tree
2021-03-09	Paul Bauer	Fix missing stdint.h	commit \| commitdiff \| tree
2021-03-04	Paul Bauer	Modernize AWH enumerations	commit \| commitdiff \| tree
2021-03-03	Mark Abraham	Remove PDO reading from gmx wham	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Modernize atom enums	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Use optional instead of magic numbers in preprocessing	commit \| commitdiff \| tree
2021-03-02	Mark Abraham	Use std::aligned_alloc	commit \| commitdiff \| tree
2021-02-26	Mark Abraham	Deprecate gmx::Any	commit \| commitdiff \| tree
2021-02-26	Pascal Merz	Introduce GTest regression tests for replica exchange	commit \| commitdiff \| tree
2021-02-24	Paul Bauer	Rework state checkpoint enum handling	commit \| commitdiff \| tree
2021-02-22	Artem Zhmurov	Add FloatN aliases to CUDA and use them in NBNXM	commit \| commitdiff \| tree
2021-02-19	ejjordan	Pass restraint data structures to bonded functions	commit \| commitdiff \| tree
2021-02-19	Joe Jordan	Rename and add doxygen to reaction field params in...	commit \| commitdiff \| tree
2021-02-18	Pascal Merz	Implement velocity terms for virtual sites	commit \| commitdiff \| tree
2021-02-17	Andrey Alekseenko	Add -DGMX_SYCL_HIPSYCL cmake option	commit \| commitdiff \| tree
2021-02-17	ejjordan	Use const ref to mtop in init_forcerec	commit \| commitdiff \| tree
2021-02-16	Andrey Alekseenko	Add support for Clang-CUDA 11.x and a post-merge CI...	commit \| commitdiff \| tree
2021-02-16	Andrey Alekseenko	Add container with LLVM 11, CUDA 11.2.1, hipSYCL	commit \| commitdiff \| tree
2021-02-15	Paul Bauer	Fix clang-tidy-11 for topology module	commit \| commitdiff \| tree
2021-02-12	Andrey Alekseenko	Add gmx::isPowerOfTwo function	commit \| commitdiff \| tree
2021-02-12	Paul Bauer	Remove unused function	commit \| commitdiff \| tree
2021-02-12	Mark Abraham	Improve CUDA codegen flags	commit \| commitdiff \| tree
2021-02-11	Artem Zhmurov	Fix MPI build	commit \| commitdiff \| tree
2021-02-11	Pascal Merz	Allow specific diagonostic ignore for GCC only	commit \| commitdiff \| tree
2021-02-09	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 2	commit \| commitdiff \| tree
2021-02-09	Mark Abraham	Remove tree-reduce algorithm	commit \| commitdiff \| tree
2021-02-08	Paul Bauer	Removed "math.h" included from clang-tidy	commit \| commitdiff \| tree
2021-02-05	Mark Abraham	Ensure GoogleTest builds properly	commit \| commitdiff \| tree
2021-02-05	Paul Bauer	Clean up domdec again after clang-tidy-11 fixes	commit \| commitdiff \| tree
2021-02-05	Cathrine Bergh	Updated logos	commit \| commitdiff \| tree
2021-02-05	Joe Jordan	Use raw strings instead of format in docker build script	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Fix refactoring issue	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Fix test of not_null	commit \| commitdiff \| tree
2021-02-03	Paul Bauer	Fix issues found by static analyzer	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Remove support for Intel classic compiler	commit \| commitdiff \| tree
2021-02-02	Mark Abraham	Remove support for Fujitsu Sparc64 HPC-ACE	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Add necessary include	commit \| commitdiff \| tree
2021-01-31	Mark Abraham	Require MPI 2.0	commit \| commitdiff \| tree
2021-01-29	Szilárd Páll	Improve CUDA codegen flags	commit \| commitdiff \| tree
2021-01-29	Roland Schulz	Use cxx mpi	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	Pascal Merz	Make inputrec const at simulator level (leaves some...	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
2020-12-10	Magnus Lundborg	Improved variable names in FEP nonbonded kernel	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
2020-12-04	Magnus Lundborg	Added scalar functions cbrt as well as masked Rcp	commit \| commitdiff \| tree
2020-12-04	Mark Abraham	Fix mdrun-only build	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	Paul Bauer	Merge branch 'origin/release-2021' into merge-2021...	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
2020-11-20	Paul Bauer	Fix missing copyright changes	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
2020-11-13	M. Eric Irrgang	Provide a catch-all target for library modules.	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	Paul Bauer	Merge branch 'origin/release-2021' into merge-2021...	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
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