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alexxy/gromacs.git
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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2021-02-08
Paul Bauer
Tag images on the branch as release-2021
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2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
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2021-02-08
Paul Bauer
Fix clang-tidy-11 for trajectoryanalysis
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2021-02-08
Paul Bauer
Removed "math.h" included from clang-tidy
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2021-02-08
Artem Zhmurov
Parametrize constraints test over the test systems
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2021-02-07
Szilárd Páll
Fix clang-tidy 11 warning in nbnxm ocl kernels
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2021-02-07
Andrey Alekseenko
Replace custom implementations of GCD with std::gcd
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2021-02-06
Mark Abraham
Add style code for function static variables
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2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
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2021-02-05
Paul Bauer
Clean up domdec again after clang-tidy-11 fixes
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2021-02-05
Paul Bauer
Clang-tidy-11 fixes for utility
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2021-02-05
Cathrine Bergh
Updated logos
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2021-02-05
Paul Bauer
Fix clang-tidy-11 for domdec and utility
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2021-02-05
Joe Jordan
Use raw strings instead of format in docker build script
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2021-02-05
Mark Abraham
Remove VMX SIMD
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2021-02-04
Mark Abraham
Define M_PI when it is not defined
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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
Mark Abraham
Fix refactoring issue
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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
Mark Abraham
Fix handling of tip4p in pdb2gmx
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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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2021-02-03
Mark Abraham
Fix test of not_null
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2021-02-03
Paul Bauer
Fix issues found by static analyzer
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2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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2021-02-02
Andrey Alekseenko
Remove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc
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2021-02-02
Szilárd Páll
Improve DLB recommendation
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2021-02-02
Artem Zhmurov
Use make_unique instead of reset when private implement...
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2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
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2021-02-02
Mark Abraham
Fix compiler-version checks for C++17 requirements
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