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Update copyright year for tests/grompp.cpp
2021-05-18
Andrey Alekseenko
Remove unused StatisticsStatus values
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2021-05-18
Roland Schulz
Fix build with clang-cuda
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2021-05-11
Andrey Alekseenko
Add SYCL implementation of X/V scale kernel
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2021-04-23
Artem Zhmurov
Apply clang-11 fixes for fileio
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2021-04-23
Andrey Alekseenko
Fix beningn GCC 10.2 Wstringop-truncation warnings
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2021-04-23
Artem Zhmurov
Clang-11 fixes for PME and FFT
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2021-04-22
Andrey Alekseenko
Fix buffer overrun when invalid value passed to numPbcDimensions
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2021-04-22
Mark Abraham
Improve UpdateGroups testing infra
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2021-04-22
Joe Jordan
Vectors in history_t
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2021-04-21
Pascal Merz
Introduce TimeStep and Offset strong types
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2021-04-20
Paul Bauer
Fix clang-format
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2021-04-20
Joe Jordan
clang-tidy-11 fixes for utils
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2021-04-20
ejjordan
clang-tidy-11 fixes mdrun tests
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2021-04-20
ejjordan
clang-tidy-11 fixes for listed_forces
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2021-04-11
Artem Zhmurov
Add early returns in clearDeviceBuffer(...) in OpenCL...
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2021-04-11
Roland Schulz
Fix compile with Intel oneAPI 2021.2
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2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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2021-04-10
Dmitry Morozov
Fix several errors when compiling with MSVC
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2021-04-10
ejjordan
Minor forcerec cleanup
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2021-04-10
Kevin Boyd
Clean up leaks
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2021-03-25
Berk Hess
Localize variables in do_lbfgs()
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2021-03-25
Joe Jordan
Use more vectors for EnergyOutput private members
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2021-03-23
ejjordan
More const ref in shellfc
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2021-03-22
Mark Abraham
Use StringToEnumValueConverter and enumValueToString...
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2021-03-21
Szilárd Páll
Rename sendFToPpCudaDirect
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2021-03-19
Andrey Alekseenko
Store buffer without offset in GpuForceReduction::Impl...
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2021-03-19
ejjordan
Use ArrayRef in gmx_pme_send_parameters
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2021-03-15
Paul Bauer
Add another cool quote.
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2021-03-15
Artem Zhmurov
Do not overallocate shiftVec and fshifts buffers in...
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2021-03-14
Szilárd Páll
Use existing PME f ready event in PmeForceSenderGpu
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2021-03-10
Artem Zhmurov
Rework atom locality validity checks
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2021-03-09
Artem Zhmurov
Unify gpu_copy_xq_to_gpu(...) function
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2021-03-08
Andrey Alekseenko
Fix "wait before marking" synchronization bug
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2021-03-05
Andrey Alekseenko
Fix typo introduced during nbfp_comb refactoring
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2021-03-05
Szilárd Páll
Clarify the SYCL subgroup size on different targets
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2021-03-05
Mark Abraham
Fix clang-format and naming of static variable
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2021-03-02
Paul Bauer
Fix nightly clang-tidy build
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2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
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2021-02-28
Joe Jordan
Use more const ref in domdec API
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2021-02-24
Artem Zhmurov
Add tests on asynchronous host-to-device copy and back
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2021-02-22
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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2021-02-19
Joe Jordan
Revome unused code from nsgrid
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2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
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2021-02-19
Andrey Alekseenko
Replace sqrt with std::sqrt in mdatoms.cpp
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2021-02-19
Artem Zhmurov
Unify and clarify a couple of macro definitions in...
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2021-02-18
Paul Bauer
Fix doxygen in SYCL code
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2021-02-18
Andrey Alekseenko
SYCL NBNXM offload support
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2021-02-18
Andrey Alekseenko
Fix clang-8-cuda-10.0 container
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2021-02-17
ejjordan
Remove dead function declarations from forcerec
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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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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
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2021-02-05
Mark Abraham
Remove VMX SIMD
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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 implementation...
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2021-01-28
Paul Bauer
Fix NB-LIB copyright
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2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
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2021-01-25
Andrey Alekseenko
Update self-documentation in admin/git-pre-commit
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2021-01-11
Mark Abraham
Remove mdrun-only build configuration
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2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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2021-01-07
Paul Bauer
Write copyright output files as utf8
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2021-01-06
Pascal Merz
Remove misleading const qualifier for inputrec in expanded...
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2021-01-06
Pascal Merz
Fix lambda printing const qualifier
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2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
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2020-12-11
Andrey Alekseenko
Update instructions in containers.rst
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2020-11-11
Szilárd Páll
Fix gcc 9 "warning: ‘unused’ attribute ignored"
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2020-11-10
Mark Abraham
Add move operations to GpuHaloExchange
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2020-11-06
Andrey Alekseenko
Suggest environment variable to limit visible SYCL...
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2020-11-05
Andrey Alekseenko
Slightly refactor AmdZen1 detection code
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2020-11-02
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-29
Andrey Alekseenko
Narrow-down Intel-specific #ifdef's
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2020-10-28
Andrey Alekseenko
Make dispatchTemplatedFunction compatible with MSVC
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2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
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2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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2020-10-24
Szilárd Páll
Exclude CUDA 10.2 as well from C++17 compilation
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2020-10-22
Artem Zhmurov
Use and properly initialize PRNG when hardware random...
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2020-10-21
Andrey Alekseenko
Revert "densityfit: Fix inconsistent use of iterators"
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2020-10-21
Andrey Alekseenko
densityfit: Fix inconsistent use of iterators
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2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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2020-10-08
Andrey Alekseenko
NBlibTest/IntegratorWorks: Initialize x's and v's
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2020-10-06
Paul Bauer
Set proper deviceVendor with SYCL
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2020-10-02
Joe Jordan
Add tests for setStringEntry
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2020-09-30
Andrey Alekseenko
Squash SYCL DeviceContext and DeviceStream
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2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
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