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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	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
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
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