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alexxy/gromacs.git
2021-03-03
Paul Bauer
Check version names to be correct for release
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2021-03-03
M. Eric Irrgang
Create a documentation section for GitLab Label guidelines.
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2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-03-02
Paul Bauer
Fix nightly clang-tidy build
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2021-03-02
Paul Bauer
Use optional instead of magic numbers in preprocessing
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2021-03-02
Mark Abraham
Use std::aligned_alloc
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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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2021-02-28
Joe Jordan
Use more const ref in domdec API
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2021-02-26
Paul Bauer
Add coverage build to post merge
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2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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2021-02-26
Artem Zhmurov
Add device-to-device copy function wrapper with tests...
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2021-02-26
Mark Abraham
Deprecate gmx::Any
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2021-02-26
Pascal Merz
Introduce GTest regression tests for replica exchange
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2021-02-25
Pascal Merz
Increase multsim test flexibility, test multisim + DD
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2021-02-25
Pascal Merz
Fix testing of positions against reference data
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2021-02-24
Artem Zhmurov
Add tests on asynchronous host-to-device copy and back
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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2021-02-24
Artem Zhmurov
Use GpuTimers in CUDA and OpenCL versions of NBNXM...
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2021-02-23
Pascal Merz
Fix multi-sim checkpoint writing bug
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2021-02-23
Joe Jordan
Use verbose names in init_forcerec
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2021-02-23
Artem Zhmurov
Fix doxygen in domdec
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2021-02-23
Artem Zhmurov
Use getAtomRanges(...) function in NBNXM more
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2021-02-22
Mark Abraham
Hide newly exposed domdec internals
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2021-02-22
Joe Jordan
Hold unique_ptr to gmx_ewald_tab_t in forcerec
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2021-02-22
Joe Jordan
Hold unique_ptr for interaction_const in forcerec
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2021-02-22
Mark Abraham
Fix code so clang-tidy no longer complains
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2021-02-22
ejjordan
remove InteractionLocality from PairListSet constructor
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2021-02-22
Artem Zhmurov
Unify NB atoms and staging data structures in OpenCL...
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2021-02-22
Paul Bauer
Remove raw pointer to gmx_reverse_top
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2021-02-22
Berk Hess
Reduce use of gmx_domdec_t in domdec_topology.cpp
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-22
Artem Zhmurov
Add FloatN aliases to OpenCL and use them in NBNXM
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2021-02-22
Artem Zhmurov
Add FloatN aliases to CUDA and use them in NBNXM
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2021-02-22
Andrey Alekseenko
Rename our SYCL aliases floatN to FloatN
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2021-02-20
Artem Zhmurov
Set temperature scaling groups upon construction of...
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2021-02-20
Joe Jordan
Remove unsed structs from nblist and use vector in...
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2021-02-19
Joe Jordan
Revome unused code from nsgrid
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2021-02-19
Berk Hess
Clean up DD reverse topology options
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2021-02-19
Joe Jordan
Use const refs in init_nb_verlet
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2021-02-19
Andrey Alekseenko
Replace sqrt with std::sqrt in mdatoms.cpp
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2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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2021-02-19
Artem Zhmurov
Unify and clarify a couple of macro definitions in...
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2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
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2021-02-18
Joe Jordan
Use unique_ptr for forcerec in runner
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2021-02-18
Andrey Alekseenko
Make the use of GpuEventSynchronizer in SYCL conformant...
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2021-02-18
ejjordan
Fix includes and forward declarations of domdec in...
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2021-02-18
ejjordan
Use array in gmx_domdec_zones_t
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2021-02-18
Paul Bauer
Fix doxygen in SYCL code
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2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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2021-02-18
Andrey Alekseenko
SYCL NBNXM offload support
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2021-02-18
Szilárd Páll
Clean up box vector constants in do_force
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2021-02-18
Andrey Alekseenko
Fix clang-8-cuda-10.0 container
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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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2021-02-17
Andrey Alekseenko
Add -DGMX_SYCL_HIPSYCL cmake option
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2021-02-17
Artem Zhmurov
Use GpuEventSynchronizer in NBNXM
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2021-02-17
ejjordan
Remove dead function declarations from forcerec
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2021-02-17
ejjordan
More const in edsam functions
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2021-02-17
ejjordan
Use const ref to mtop in init_forcerec
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2021-02-16
Szilárd Páll
Support checking event status in GpuEventSynchronizer
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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
Andrey Alekseenko
Add support for Clang-CUDA 11.x and a post-merge CI...
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2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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2021-02-16
Andrey Alekseenko
Add container with LLVM 11, CUDA 11.2.1, hipSYCL
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2021-02-16
Pascal Merz
Introduce virtual sites test
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2021-02-15
Andrey Alekseenko
Rework SYCL CMake machinery to be compatible with hipSYCL
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2021-02-15
Pascal Merz
Make the restraint history const during force calculation
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2021-02-15
Paul Bauer
Fix clang-tidy-11 for topology module
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2021-02-15
Sebastian Kehl
Expose mk_nbfp and make_ljpme_c6grid.
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2021-02-13
Paul Bauer
Fix release docs build
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2021-02-12
Sebastian Kehl
Fix leaked memory created in make_ljpme_c6grid.
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2021-02-12
Andrey Alekseenko
Add gmx::isPowerOfTwo function
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-12
Paul Bauer
Remove unused function
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2021-02-12
Mark Abraham
Improve CUDA codegen flags
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2021-02-12
Pascal Merz
Move virtual site calculation
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2021-02-11
Joe Jordan
Use unique_ptr for tables
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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::sortColumnsCpuGe...
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2021-02-11
Artem Zhmurov
Fix MPI build
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2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
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2021-02-11
Pascal Merz
Allow specific diagonostic ignore for GCC only
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2021-02-11
Paul Bauer
Prepare changes to docker images for python packages
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2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
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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
Pascal Merz
Re-fix md-vv Trotter kinetic energy and temperature
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2021-02-09
Andrey Alekseenko
SYCL compilation and code compatibility changes
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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
Fix clang-tidy-11 errors in NBNXM module, part 2
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-02-09
Mark Abraham
Remove tree-reduce algorithm
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2021-02-09
Andrey Alekseenko
dispatchTemplatedFunction: dispatch by bool
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2021-02-09
Artem Zhmurov
Fix clang-format
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2021-02-09
Paul Bauer
Fix range check bug in gmx covar
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