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Set up build with hipSYCL
2021-03-02
Andrey Alekseenko
Set up build with hipSYCL
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2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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2021-02-26
Paul Bauer
Add coverage build to post merge
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2021-02-18
Paul Bauer
Update CMake requirement to 3.16.3
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2021-02-17
Pascal Merz
Introduce test checking freeze groups
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2021-02-16
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 5
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2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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2021-02-16
Pascal Merz
Introduce virtual sites test
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-12
Pascal Merz
Move virtual site calculation
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2021-02-11
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 3
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2021-02-11
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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2021-02-11
Andrey Alekseenko
Safer handling of empty cells in Grid::sortColumnsCpuGeometry
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2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
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2021-02-11
Paul Bauer
Prepare changes to docker images for python packages
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2021-02-10
Paul Bauer
Fix llvm build in docker container
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2021-02-10
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 4
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2021-02-10
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 1
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2021-02-09
Andrey Alekseenko
Fix SYCL clearDeviceBufferAsync<float3>
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2021-02-09
Artem Zhmurov
Name streams after locality
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2021-02-09
Andrey Alekseenko
dispatchTemplatedFunction: dispatch by bool
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2021-02-08
Paul Bauer
Tag images on the branch as release-2021
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2021-02-08
Artem Zhmurov
Parametrize constraints test over the test systems
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2021-02-07
Andrey Alekseenko
Replace custom implementations of GCD with std::gcd
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2021-02-04
Mark Abraham
Remove support for ARMv7 and NEON
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2021-02-04
Paul Bauer
Remove no longer needed macro define
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2021-02-04
Artem Zhmurov
Make LJ combination rule enum into an enum class
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2021-02-04
Mark Abraham
Ensure no UB in writing forces
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2021-02-03
Andrey Alekseenko
Initialize rollingPruningNumParts in init_plist
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2021-02-03
Paul Bauer
Update llvm docker build
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2021-02-02
Mark Abraham
Fix compiler-version checks for C++17 requirements
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2021-02-01
Mark Abraham
Replace gmx::Mutex with std::mutex
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2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
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2021-01-29
Dmitry Morozov
Added functionality that allows MdModules to disable...
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-29
Paul Bauer
Prepare for first 2021 patch release
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2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
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2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the number...
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2021-01-21
Szilárd Páll
Minor naming fix in OpenCL nbnxm kernels
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2021-01-07
Gilles Gouaillardet
arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...
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2021-01-07
Pascal Merz
Add trivial const qualifiers for inputrec
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2021-01-07
Paul Bauer
Fix nightly webpage upload
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2021-01-07
Pascal Merz
Simplify test mdp handling
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2021-01-07
Pascal Merz
Reduce code duplication between Berendsen and c-rescale...
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2021-01-07
Pascal Merz
Respect user input for nstcomm
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2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
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2021-01-05
Kevin Boyd
Fix broken random seed generation.
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2020-12-31
Szilárd Páll
Bump version post-release to rc2
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-14
Paul Bauer
Fix pull group index handling
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2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
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2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
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2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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2020-12-04
M. Eric Irrgang
Add CI jobs for gmxapi 0.3
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2020-12-04
M. Eric Irrgang
Update rules for release-2021.
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2020-12-04
M. Eric Irrgang
Separate job script files for gmxapi package versions.
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2020-12-03
M. Eric Irrgang
Improve gmxapi C++ test coverage for failed mdrun.
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2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
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2020-12-02
Pascal Merz
Separate simulator comparison tests
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2020-11-30
Paul Bauer
Add tests for newer GCC versions
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2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
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2020-11-29
Paul Bauer
Fix build on CentOS 7
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2020-11-24
Paul Bauer
Fix gmx h2order -d option
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2020-11-17
M. Eric Irrgang
Separate the testutils module.
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2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
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2020-11-11
Andrey Alekseenko
Make eelType and evdwType scoped enums, + cleanup
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2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
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2020-11-09
Paul Bauer
Use images from GitLab docker repository
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2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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2020-11-05
Berk Hess
Copy position restraint parameters with MTS
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2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
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2020-11-03
Alan Gray
Add more halo exchange unit test variations
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2020-11-03
Szilárd Páll
Add missing wallcycle_stop
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2020-11-03
Magnus Lundborg
Remove TODO regarding AWH cover threshold along lambda...
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2020-10-30
Paul Bauer
Fix build issues with Clang CUDA
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2020-10-27
Szilárd Páll
Fix clang-tidy v10 warnigns in OpenCL kernels
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2020-10-23
Mark Abraham
Merge branch release-2021
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2020-10-22
Artem Zhmurov
Introduce intermediate variable so that compiler will...
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2020-10-22
Mark Abraham
Compile host code with c++14 where needed
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2020-10-22
Christian Blau
Change outdated remdine references to gitlab
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2020-10-22
Szilárd Páll
Add missing GPU force reduction cycle counting
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2020-10-21
Mark Abraham
Fix C++ language flag propagation to nvcc
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2020-10-18
Paul Bauer
Enable MSVC and MacOSX testing on Github
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2020-10-14
Mark Abraham
Fix compilation with MSVC
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2020-10-14
Mark Abraham
Fix string interpolation error
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2020-10-12
Gilles Gouaillardet
Fix nblib flags
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2020-10-12
Artem Zhmurov
Fix the seeding of PRNG when it is used instead of RG
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2020-10-09
Magnus Lundborg
AWH: Remove random term from FEP tests
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2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
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2020-10-08
Andrey Alekseenko
Activate SYCL build on CI
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2020-10-07
Mark Abraham
Update to oneAPI beta09
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2020-10-07
Andrey Alekseenko
Make LeapFrogGpu less tied to CUDA
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2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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2020-10-01
Paul Bauer
Break up MPI tests
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2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
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2020-09-29
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
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2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
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2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library communicator.
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2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
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