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alexxy/gromacs.git
2021-06-29
M. Eric Irrgang
Test gmxapi and clients through Py 3.9.
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2021-06-29
M. Eric Irrgang
Fix python_packaging Dockerfiles.
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-29
M. Eric Irrgang
Allow gmxapi.commandline.cli to check GMXBIN.
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2021-06-29
Andrey Alekseenko
Revert "Enable back floating-point exceptions for SYCL...
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2021-06-29
Dmitry Morozov
Fix leak in copy_t_atoms
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2021-06-28
Joe Jordan
Add nblib virials function with test
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2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
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2021-06-26
Mark Abraham
Decouple PME GPU 3DFFT from PME GPU module
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2021-06-25
Paul Bauer
Fix wallcycle counting
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2021-06-25
M. Eric Irrgang
apply reviewer suggestions
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2021-06-25
M. Eric Irrgang
Don't run full CI when stages fail.
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2021-06-24
Mark Abraham
Update hipSYCL CI container
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2021-06-24
M. Eric Irrgang
Let gmxapi.commandline access GROMACS installation...
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2021-06-24
M. Eric Irrgang
Require Python 3.7 for gmxapi in GROMACS 2022
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2021-06-24
ejjordan
Introduce AngleInteractionType
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2021-06-24
Andrey Alekseenko
SYCL NBNXM: Use hand-crafted energy reduction
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2021-06-23
Andrey Alekseenko
Enable back floating-point exceptions for SYCL build
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2021-06-22
Mark Abraham
Activate the existing 20.04 CI containers
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2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
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2021-06-21
Mark Abraham
Continue fixing warnings with clang as host compiler
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2021-06-18
Andrey Alekseenko
Minor docs fixes
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2021-06-18
Berk Hess
Speed up grompp LJ parameter generation
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2021-06-18
Mark Abraham
Suppressed -Wold-style-cast for clang as nvcc host...
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2021-06-18
Andrey Alekseenko
Update device detection code for hipSYCL
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2021-06-18
Alexey Shvetsov
Allow to build and install nblib and gmxapi without...
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2021-06-18
Pascal Merz
Introduce ReferenceTemperatureManager
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2021-06-17
Mark Abraham
Fixed docs build
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2021-06-17
Mark Abraham
Fix warnings when clang is the CUDA host compiler
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2021-06-17
Andrey Alekseenko
Fix clang-format in src/gromacs/fft/fft_mkl.cpp
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2021-06-17
Andrey Alekseenko
SYCL: Reduce the number of atomic ops in NBNXM fShift...
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2021-06-17
Andrey Alekseenko
Improve hipSYCL GpuEventSynchronizer implementation
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2021-06-17
Mark Abraham
Rework -Weverything
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2021-06-16
Mark Abraham
Make doxygen assertion more helpful
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2021-06-16
Mark Abraham
Use doxygen properly
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2021-06-16
Paul Bauer
Remove workaround for old clang
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2021-06-16
Mark Abraham
Use 20.04 for docs build
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2021-06-16
M. Eric Irrgang
Improve robustness of StopSignalClient test.
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2021-06-16
Pascal Merz
Prepare free energy element for external FEP state...
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2021-06-16
Joe Jordan
Use unique_ptr<ListedForcesGpu> in forcerec
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2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
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2021-06-15
Mark Abraham
Update interface of gmx_stats_t
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2021-06-15
Mark Abraham
Support testing CUDA-aware MPI in CI
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2021-06-15
Mark Abraham
Remove some NOLINT now that clang-tidy-11 is required
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2021-06-11
Andrey Alekseenko
SYCL: Shorten mangled kernel name types
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2021-06-11
Joe Jordan
Add createNbnxmCPU, usage, and test
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2021-06-10
Paul Bauer
Update parts of the CPU CMAP kernel
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2021-06-10
Pascal Merz
Refactor temperature annealing
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2021-06-10
Pascal Merz
Allow elements to schedule pre-step and post-step functions
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2021-06-09
Andrey Alekseenko
Remove some unused-but-set variables
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2021-06-09
Andrey Alekseenko
Bump hipSYCL version in the CI container
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2021-06-09
Artem Zhmurov
Use [..] instead of at(..) in LINCS GPU data management...
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2021-06-09
Joe Jordan
Move nbnxm setup responsibility to its own files and...
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2021-06-09
Artem Zhmurov
Compute reference indices in GPU LINCS upon data prepar...
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2021-06-09
Joe Jordan
Expose and test getVdwKernelType
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2021-06-09
Paul Bauer
Add .clang-tidy file for nbnxn tests
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2021-06-09
Joe Jordan
Extend nblib listed pbc holder and template kernels
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2021-06-09
Pascal Merz
Prepare simulated annealing refactoring
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2021-06-08
Joe Jordan
CoulombKernelType enum, lookup function, and tests
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2021-06-08
Pascal Merz
Unify FEP period setting
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2021-06-08
Szilárd Páll
Work around hipSYCL buffer reinterpret error
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2021-06-08
M. Eric Irrgang
Remove gmxapi roadmap.rst and acceptance tests.
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2021-06-08
Andrey Alekseenko
Fix clang-tidy complaints
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2021-06-08
Paul Bauer
Allow selection of rocm version to install
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2021-06-08
Mark Abraham
Unite the post-DD-partition update of the local topology
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2021-06-07
Mark Abraham
Add hasPerturbedChargeIn14Interaction to atomInfo bits
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2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
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2021-06-07
Paul Bauer
Use enum class for checkpoint version
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2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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2021-06-07
ejjordan
Rename some paramters in nblib listed forces
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2021-06-07
Mark Abraham
Add unit tests for topology sorting
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2021-06-07
Artem Zhmurov
Remove duplicating pointers to device buffers in GPU...
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2021-06-07
Alan Gray
Push GPU PME-PP force from PME task instead of pull...
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2021-06-07
Andrey Alekseenko
Add SYCL-related information to the mdrun version header
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2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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2021-06-07
Joe Jordan
Miscellaneous updates from nblib
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2021-06-07
Mark Abraham
Update to Ubuntu 20.04 in CI
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2021-06-07
Artem Zhmurov
Fix clang-format
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2021-06-06
Joe Jordan
Updates to nblib test infra and tests
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2021-06-04
Pascal Merz
AWH data structures modular checkpointing
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2021-06-04
Pascal Merz
Pull and AWH exact continuation tests
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2021-06-04
Mark Abraham
Convert atomInfo to int64_t
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2021-06-04
Szilárd Páll
Require CUDA 11.0
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2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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2021-06-03
Artem Zhmurov
Make constraints and SETTLE tests backend-agnostic
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2021-06-03
Mark Abraham
Remove useless charge-group work during repartitioning
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2021-06-03
Mark Abraham
Update tested CUDA versions
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2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
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2021-06-03
Szilárd Páll
Fix getLocalAtomCount()
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2021-06-03
Berk Hess
Minor pull code cleanup
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2021-06-03
Szilárd Páll
Add domainWorkload flags for CPU local force contributions
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2021-06-03
Pascal Merz
Free energy history modular checkpointing
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2021-06-03
Szilárd Páll
Add a getter function for the local atom count
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2021-06-03
Pascal Merz
Remove unneeded template keyword which trips up MSVC
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2021-06-02
Andrey Alekseenko
SYCL: Update env. vars to select GPUs
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2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
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2021-06-02
Mark Abraham
Removed GMX_CLANG_CUDA build using old versions
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2021-06-01
Paul Bauer
Fix gmx nmr -viol option
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2021-06-01
Andrey Alekseenko
Mark a variable as unused in non-MPI build
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