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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	Szilárd Páll	Add missing cycle counting for GPU halo exchange calls	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
2020-10-02	Paul Bauer	Remove anonymous namespace in ARM SVE header	commit \| commitdiff \| tree
2020-10-02	Mark Abraham	Update GoogleTest to v1.8.1	commit \| commitdiff \| tree
2020-10-01	Paul Bauer	Fix post merge acceptance pipeline for release-2020	commit \| commitdiff \| tree
2020-10-01	Berk Hess	Move computeSlowForces into stepWork	commit \| commitdiff \| tree
2020-09-30	Paul Bauer	Revert "Add new GROMACS logo and use it in the manual."	commit \| commitdiff \| tree
2020-09-30	Pascal Merz	Fix bug resetting mdatoms masses to lambda=0 state	commit \| commitdiff \| tree
2020-09-30	Pascal Merz	Fix #3694	commit \| commitdiff \| tree
2020-09-30	Artem Zhmurov	Restore destructor for GpuTest and gmx_hw_info_t	commit \| commitdiff \| tree
2020-09-29	Artem Zhmurov	Don't use fah_fsync	commit \| commitdiff \| tree
2020-09-29	Artem Zhmurov	Remove two-stage initialization in DeviceStream	commit \| commitdiff \| tree
2020-09-29	Alan Gray	Redevelopment of GPU Force Reduction/Buffer Ops	commit \| commitdiff \| tree
2020-09-28	Paul Bauer	Change download for regressiontest away from gerrit	commit \| commitdiff \| tree
2020-09-28	Giovanni Bussi	Fixed incorrect enum	commit \| commitdiff \| tree
2020-09-28	Artem Zhmurov	add detection of CPX 5300 w/ 2FMAs	commit \| commitdiff \| tree
2020-09-25	Paul Bauer	Fix bad logic in regressiontest branch selection	commit \| commitdiff \| tree
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	Paul Bauer	Break off some tests from mdrun tests	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	Paul Bauer	Fix missing include for MSVC build	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
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