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Expose init_interaction_const and move to correct header/source
2021-04-12
Joe Jordan
Expose init_interaction_const and move to correct header...
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2021-04-12
Mark Abraham
Relax default tolerance on pressure comparisons
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2021-04-11
Pascal Merz
Propagate from current rather than previous position
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2021-04-11
Christoph Junghans
template: fix build
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2021-04-11
Andrey Alekseenko
Move ScalingMatrix to common GPU update code.
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2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
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2021-03-31
Artem Zhmurov
Fix conditional on when DtoH forces copy occur
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2021-03-29
Joe Jordan
Move nsgrid header/source from mdlib to domdec
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2021-03-26
Paul Bauer
Change logic for checksumming availability
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2021-03-25
Mark Abraham
Fixed unused variable warning
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2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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2021-03-23
Szilárd Páll
Fix deviceIdsAssigned() to return a unique list of IDs
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2021-03-23
Joe Jordan
Modernize t_nrnb
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2021-03-23
Gaurav Garg
Detect CUDA-aware support in underlying MPI implementation
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2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
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2021-03-19
Joe Jordan
Use ArrayRef in ewald_LRcorrection
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2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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2021-03-17
Paul Bauer
Fix errors overlooked in gmx msd changes
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2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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2021-03-15
Paul Bauer
Add subcycle counting to MPI build
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2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
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2021-03-05
Mark Abraham
Introduce StringToEnumValue
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2021-03-04
Szilárd Páll
Simplify LJ parameter lookup
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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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