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Add DSSP v4 support to do_dssp
2021-11-01
Eliane Briand
Add DSSP v4 support to do_dssp
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2021-11-01
Szilárd Páll
Fix hipSYCL build with CUDA target
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2021-10-29
Magnus Lundborg
Allow TNG to TNG file conversion without time per frame...
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2021-10-29
Alan Gray
Simplify GPU force reduction conditionals
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2021-10-29
Berk Hess
Reimplement constant acceleration groups
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2021-10-27
Berk Hess
Add Oliver Fleetwood as a contributor
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2021-10-27
Joe Jordan
Throw on failure in gmx_file_rename
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2021-10-26
Alan Gray
Insert barrier after each GPU halo test
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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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2021-10-22
Magnus Lundborg
Avoid comparing Simd types to real 0 when making masks...
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2021-10-21
Dmitry Morozov
Added pkg-config detection of libcp2k #3172
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2021-10-21
Mark Abraham
Support clang 13 in CI
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2021-10-21
Joe Jordan
Expand signatures for nblib listed forces calculator
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2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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2021-10-20
Andrey Alekseenko
Update CI containers to oneAPI 2021.4.0
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2021-10-19
Roland Schulz
Fix warnings with Intel 2021.4
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2021-10-18
Andrey Alekseenko
Enable kernel compiler cache for SYCL DPC++
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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 gmxManageFFTLibr...
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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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2021-10-13
Berk Hess
Made gromacs work again without MPI
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2021-10-11
M. Eric Irrgang
Remove broken CMake option from python_packaging Dockerfile.
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2021-10-11
Alan Gray
Bug fix for irregular replex steps with GPU update
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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
Mark Abraham
First 2022 beta release
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2021-10-07
Joe Jordan
Introduce nblib nonbonded force calculator impl class
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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 dependencie...
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2021-10-01
Andrey Alekseenko
SYCL: 3D FFT using oneMKL
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2021-09-29
Artem Zhmurov
Use reference data in constraints tests
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2021-09-28
Mark Abraham
Build internal muparser more simply
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2021-09-28
Gaurav Garg
Add HeFFTe based FFT backend
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2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
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2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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2021-09-24
Gaurav Garg
Fix compilation issues with master branch when OpenMPI...
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2021-09-24
Berk Hess
Also use DD partitioning in serial
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2021-09-24
Dmitry Morozov
Added QMMMOptions class for managing mdp and KVT I/O
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2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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2021-09-22
M. Eric Irrgang
Update MPI dependence for `gmxapi` target.
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2021-09-22
Gaurav Garg
Add heffte package in gcc-7-cuda-11.0 container
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2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
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2021-09-21
Mark Abraham
Find MPI quietly on second pass
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2021-09-20
Berk Hess
Add Ewald coefficients to nonbonded fep test
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2021-09-16
Mark Abraham
Eliminate GMX_MIMIC symbol from source code
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2021-09-15
Mark Abraham
Make static selections of large index groups work.
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2021-09-14
Andrey Alekseenko
Add advanced event consumption accounting to GpuEventSynchro...
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2021-09-14
Paul Bauer
Reenable GPUs in CI
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2021-09-14
Paul Bauer
Revert "Temporarily lift requirement to detect GPUs...
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2021-09-14
Dmitry Morozov
Added class for making QMMM-related topology modifications
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2021-09-13
M. Eric Irrgang
Simplify MPI implementation checks.
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2021-09-13
Berk Hess
Add release notes for transformation pull coordinate
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2021-09-13
Dmitry Morozov
Added CP2K related options to CMake files
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2021-09-13
M. Eric Irrgang
Allow flexible requirements for gmxManageMPI.cmake
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2021-09-10
Mark Abraham
Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD
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2021-09-09
Andrey Alekseenko
Enable GPU PME unit tests
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2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
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2021-09-02
Berk Hess
Minor clean-up and optimization in DD topology
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2021-09-01
Mark Abraham
Use better data structure to implement ResidueType
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2021-08-31
Paul Bauer
Revert "Revert "Add muparser and CMake handling""
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2021-08-28
Andrey Alekseenko
SYCL: Fully switch to atomic_ref
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2021-08-27
Gaurav Garg
Disable DLB if GPU direct communication Halo exchange...
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2021-08-26
M. Eric Irrgang
Document Status labels for issues.
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2021-08-26
Andrey Alekseenko
Add missing Doxygen for SYCL functions and some others
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2021-08-25
Berk Hess
Enable atom reordering in WholeMoleculeTransform
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2021-08-21
Mark Abraham
Use better data structures in gmx chi
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2021-08-20
Mark Abraham
Add tests for gmx chi
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2021-08-19
Mark Abraham
Restrict scope of step and step_rel
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2021-08-18
Sebastian Wingbermuhle
Prepares for the branch GROMACS 2021.4
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2021-08-18
Sebastian Wingbermuhle
Prepares for the GROMACS 2021.3 release
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2021-08-18
Mark Abraham
Ensure restart with update groups always works
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2021-08-18
Berk Hess
Fix mdrun -ddorder pp_pme
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2021-08-17
Andrey Alekseenko
Add basic tests for GpuEventSynchronizer
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2021-08-17
Artem Zhmurov
Move the ownership of the xUpdatedOnDevice event to...
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2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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2021-08-16
Artem Zhmurov
Add common header to GpuEventSynchronizer
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2021-08-16
M. Eric Irrgang
Updates for updated Python version requirement.
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2021-08-16
Berk Hess
grompp no longer modifies nstcomm
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2021-08-16
Joe Jordan
Rework nblib kernel checks and setup code
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2021-08-13
Andrey Alekseenko
Remove duplicate waiting for coordinates
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2021-08-12
Dmitry Morozov
Added class for generating standard CP2K input
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2021-08-12
ejjordan
Nblib doc fixes
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2021-08-09
M. Eric Irrgang
Fix GMX_PYTHON_PACKAGE option.
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2021-08-09
M. Eric Irrgang
Minor clean-up to sample_restraint tests.
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2021-08-06
M. Eric Irrgang
Add a helpful dev docs link.
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2021-08-06
M. Eric Irrgang
Add a LICENSE file for gmxapi.
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2021-08-03
Mark Abraham
Add GPU 3D FFT tests
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2021-08-03
Andrey Alekseenko
Remove StatePropagatorDataGpu::getVelocitiesReadyOnDeviceEvent
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2021-08-01
Alan Gray
Remove MPI comm from GPU PME-PP force transfer initiation
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2021-07-30
Mark Abraham
Simplify short-circuit logic in grompp
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2021-07-29
Mark Abraham
Check nvcc accepts flags before using them
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2021-07-26
Andrey Alekseenko
Remove duplicate waiting for coordinates
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2021-07-07
Pascal Merz
Fix modular simulator MTTK
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2021-07-02
Andrey Alekseenko
Avoid passing a temporary object to emplace_back
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2021-06-24
Mark Abraham
Update hipSYCL CI container
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2021-06-24
M. Eric Irrgang
Require Python 3.7 for gmxapi in GROMACS 2022
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