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alexxy/gromacs.git
2021-10-28
Berk Hess
Update copyright year for tests/grompp.cpp
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2021-10-27
Andrey Alekseenko
Disable GPU buffer ops when using MTS
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2021-10-27
Berk Hess
Add Oliver Fleetwood as a contributor
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2021-10-27
Szilárd Páll
Unify coordinate copy handling across GPU platforms
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2021-10-27
Oliver Fleetwood
Add preprocessing and integration test for transformati...
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2021-10-27
M. Eric Irrgang
Use CMake project versioning convention.
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2021-10-27
M. Eric Irrgang
Mark gmxapi 0.3b1.
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2021-10-27
Joe Jordan
Fix norm calculation in gmx_spatial
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2021-10-27
Paul Bauer
Fix link for dssp download
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2021-10-27
Joe Jordan
Throw on failure in gmx_file_rename
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2021-10-26
Kevin Boyd
Add -maxtau option to gmx msd
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2021-10-26
ejjordan
Document clang11 in developer docs
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2021-10-26
Mark Abraham
Remove short-circuit logic for OpenMP setup
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2021-10-26
Joe Jordan
Use correct c0 parameter in Me2PO4 in OPLSAA
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2021-10-26
ejjordan
Add parser tests dependency to tests
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2021-10-26
Alan Gray
Insert barrier after each GPU halo test
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2021-10-26
Artem Zhmurov
Fix the cobined bending-torsion potential entry in...
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2021-10-26
Mark Abraham
Minor improvements to gmx wham output
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2021-10-26
Mark Abraham
Remove/replace many mentions of Jenkins
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2021-10-26
Joe Jordan
Add missing parameter to dihedral docs
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2021-10-25
Andrey Alekseenko
Silence Clang's constant-logical-operand warning
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2021-10-25
Roland Schulz
Fix #3300
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2021-10-24
Kevin Boyd
Update release notes for gmx msd and clear some TODOs
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2021-10-22
Andrey Alekseenko
Get rid of sycl::buffer::reinterpret
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2021-10-22
Mark Abraham
Add utility dependency to libmdrun_test_infrastructure
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2021-10-22
Mark Abraham
Make linker errors fail the CI builds
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2021-10-22
Andrey Alekseenko
Activate GPU update support in SYCL build
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2021-10-22
Mark Abraham
Fix cuda clang-tidy issues
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2021-10-22
ejjordan
Improve doxygen in some nblib listed forces files
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2021-10-22
Magnus Lundborg
Avoid comparing Simd types to real 0 when making masks...
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2021-10-22
ejjordan
Fix nblib pairlist update function
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2021-10-21
Sebastian Kehl
Fix use of simd-masks in gapsys softcore.
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2021-10-21
Dmitry Morozov
Added pkg-config detection of libcp2k #3172
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2021-10-21
Andrey Alekseenko
Balance event consumption for GPU update code path
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2021-10-21
Mark Abraham
Support clang 13 in CI
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2021-10-21
Magnus Lundborg
Minor code clean-up in the NB FEP kernel.
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2021-10-21
Joe Jordan
Expand signatures for nblib listed forces calculator
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2021-10-21
Magnus Lundborg
Improve variable naming in NB FEP kernel for loop.
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2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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2021-10-21
Andrey Alekseenko
Unify a bit decideWhetherToUseGpusForPme* functions
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2021-10-21
M. Eric Irrgang
Rearrange docker build script.
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2021-10-21
Joe Jordan
Add helper functions for setting up Nbnxm gpu object...
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2021-10-21
M. Eric Irrgang
Improve detection of sphinx-build.
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2021-10-21
Mark Abraham
Refactor PME tests for better usability
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2021-10-21
Berk Hess
Improve AWH bias sharing documentation
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2021-10-21
M. Eric Irrgang
Clean up some gmxapi sources and tests.
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2021-10-20
Andrey Alekseenko
Update CI containers to oneAPI 2021.4.0
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2021-10-20
Andrey Alekseenko
Fix compiler warnings with OpenCL + oneAPI 2021.4
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2021-10-20
M. Eric Irrgang
Minor clean-up to docker build script.
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2021-10-19
Roland Schulz
Fix warnings with Intel 2021.4
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2021-10-19
M. Eric Irrgang
Pre-install Python dependencies in CI Docker images.
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2021-10-19
Andrey Alekseenko
Fix SYCL PME Solve kernel
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2021-10-19
Unknown
Resolve UBSAN error in NBLIB test
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2021-10-19
Mark Abraham
Another clang-tidy fix for new GPU code
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2021-10-19
Andrey Alekseenko
Fix harmless Sphinx warning
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-18
Andrey Alekseenko
Enable kernel compiler cache for SYCL DPC++
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2021-10-18
Andrey Alekseenko
Fix UB when generating local indices for constraints
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2021-10-18
Mark Abraham
Fix clang-tidy error in new GPU code
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2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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2021-10-15
M. Eric Irrgang
Require pybind 2.6 from environment for gmxapi Python...
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2021-10-15
Andrey Alekseenko
Resolve "SYCL + DPCPP cmake config fails in gmxManageFF...
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2021-10-15
Mark Abraham
Make failure to find CUDA-aware MPI work correctly.
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2021-10-14
Alan Gray
Pipeline GPU PME Spline/Spread with PP Comms
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2021-10-14
Andrey Alekseenko
Improve stability of ContinuationIsExact tests
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2021-10-13
Berk Hess
Made gromacs work again without MPI
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2021-10-13
Andrey Alekseenko
Fix fft/CMakeLists when compiling with hipSYCL
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2021-10-13
Mark Abraham
Implement PME solve in SYCL
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2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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2021-10-13
Andrey Alekseenko
Fix clang-tidy complaints
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2021-10-12
Andrey Alekseenko
Stop timers in GpuForceReduction with no atoms
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2021-10-11
M. Eric Irrgang
Fix typo in code comment.
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2021-10-11
M. Eric Irrgang
Remove broken CMake option from python_packaging Docker...
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2021-10-11
Alan Gray
Bug fix for irregular replex steps with GPU update
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2021-10-11
Berk Hess
Fix issues in AWH BiasSharing test
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2021-10-11
Andrey Alekseenko
Reduce noise in CI logs from the "for" loop
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2021-10-11
M. Eric Irrgang
Normalize API tests.
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2021-10-11
M. Eric Irrgang
More robust preparation for MPI tests.
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2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
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2021-10-09
Andrey Alekseenko
SYCL: Reduce local memory usage of LINCS kernel
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2021-10-09
M. Eric Irrgang
Normalize testutils use in `api/` directory.
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2021-10-08
Sebastian Kehl
Adapt testcases for gapsys softcore
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2021-10-08
Joe Jordan
Add nblib tpr reading
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2021-10-08
Mark Abraham
First 2022 beta release
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2021-10-08
M. Eric Irrgang
Add missing `#include`.
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2021-10-07
Joe Jordan
Introduce nblib nonbonded force calculator impl class
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2021-10-06
Pascal Merz
Implement pull for modular simulator
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2021-10-06
Andrey Alekseenko
Fix misc-misplaced-const and unused-parameter warnings
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2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
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2021-10-06
M. Eric Irrgang
Begin moving `script` boiler plate from YAML to shell...
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2021-10-06
Andrey Alekseenko
Fix SYCL LINCS kernel
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2021-10-06
Andrey Alekseenko
SYCL: Add missing barrier to NBNXM energy reduction
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2021-10-06
Mark Abraham
Don't require g++ for clang to compile
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2021-10-06
Artem Zhmurov
Add missing synchronization calls in CUDA version of...
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2021-10-06
Alan Gray
Rework GPU halo and state propagator streams and depend...
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2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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2021-10-05
Sebastian Kehl
Clang-format.
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2021-10-05
Sebastian Kehl
More sc-gapsys templates plus fix unused warnigs.
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2021-10-05
Sebastian Kehl
Fix typo introduced during rebase.
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2021-10-05
Sebastian Kehl
Template sc-gapsys functions on computeForces.
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