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alexxy/gromacs.git
2021-08-20
Mark Abraham
Simplify gmx chi
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2021-08-20
Mark Abraham
Add tests for gmx chi
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2021-08-19
Szilárd Páll
Avoid using cr->duty in setupStepWorkload
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2021-08-19
Andrey Alekseenko
Revert "Add workaround for CorrelationsTest with Intel...
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2021-08-19
Szilárd Páll
Use workload flags more in do_md()
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2021-08-19
Paul Bauer
Fix stale link in warning message.
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2021-08-19
Szilárd Páll
Add separate PME rank SimluationWorkload flags
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2021-08-19
M. Eric Irrgang
Update Python package version to account for merge...
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-19
Mark Abraham
Restrict scope of step and step_rel
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2021-08-19
Szilárd Páll
Clarify StepWorkload doxygen
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2021-08-18
Szilárd Páll
Add PP decomposition simluationWorkload flags
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2021-08-18
Sebastian Wingbermuhle
Prepares for the branch GROMACS 2021.4
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2021-08-18
Mark Abraham
Introduce ObservablesReducer
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2021-08-18
Andrey Alekseenko
Fix compiler warnings introduced in 8f6ea9eb6c (!1865)
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2021-08-18
Joe Jordan
Simplify nblib listed forces type tests
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2021-08-18
Andrey Alekseenko
GpuEventSynchronizer: extract backend-specific function...
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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
Mark Abraham
Update GPU CI configuration
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2021-08-17
Andrey Alekseenko
Add workaround for CorrelationsTest with Intel ICPX
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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
Make ExpfitTest.EffnERREST well defined
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2021-08-17
Joe Jordan
Add Urey-Bradley listed interaction to nblib
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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
M. Eric Irrgang
Add `breathe` package to CI Python venvs.
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2021-08-16
Mark Abraham
Remove support for Python 3.6
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2021-08-16
Berk Hess
grompp no longer modifies nstcomm
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2021-08-16
Joe Jordan
Updates to nblib listed forces kernels
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2021-08-16
Joe Jordan
Rework nblib kernel checks and setup code
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2021-08-16
Andrey Alekseenko
Update regular CI images to OneAPI 2021.3.0
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2021-08-15
Artem Zhmurov
Do not allow AtomLocality::All for coordinates and...
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2021-08-13
Dmitry Morozov
Fix MSVC error in toppush.cpp
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2021-08-13
Mark Abraham
Provide better defaults for GMX_GPU_NB_CLUSTER_SIZE...
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2021-08-13
Andrey Alekseenko
Remove duplicate waiting for coordinates
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2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
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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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2021-08-11
Andrey Alekseenko
Fix few issues with open-source Intel LLVM (Clang 13)
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2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
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2021-08-11
Andrey Alekseenko
Add hipSYCL sanity check
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2021-08-10
Mark Abraham
Improve testutils infrastructure
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2021-08-09
Artem Zhmurov
Add SYCL SETTLE kernel
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2021-08-09
M. Eric Irrgang
Fix GMX_PYTHON_PACKAGE option.
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2021-08-09
Andrey Alekseenko
Only enable GPU FFT test for build supporting it
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2021-08-09
M. Eric Irrgang
Minor clean-up to sample_restraint tests.
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2021-08-07
Mark Abraham
Avoid expensive atom-type lookups in grompp
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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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2021-08-05
M. Eric Irrgang
Add `long_description` to gmxapi package.
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2021-08-05
Mark Abraham
Lift atom type lookup out of inner loops
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2021-08-04
Andrey Alekseenko
Remove leftover licenses for optional and string_view
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2021-08-03
Mark Abraham
Add GPU 3D FFT tests
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2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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2021-08-03
Erik Lindahl
Reorganize COPYING file for auto-detection of licenses
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2021-08-03
Andrey Alekseenko
Remove StatePropagatorDataGpu::getVelocitiesReadyOnDevi...
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2021-08-02
Mark Abraham
Update to support CUDA 11.4
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2021-08-02
Erik Lindahl
Add LICENSE file to make GitLab detect LGPL v2.1
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2021-08-02
Mark Abraham
Fix style violations
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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
Szilárd Páll
Only define GMX_SYCL_DPCPP macro in SYLC builds
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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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2021-07-28
Mark Abraham
Optimize grompp VDW parameter-generation allocations
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2021-07-26
Andrey Alekseenko
Remove duplicate waiting for coordinates
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2021-07-09
Andrey Alekseenko
Fix Doxygen issues introduced in 997d9e02 (MR !1783)
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2021-07-07
Pascal Merz
Fix modular simulator MTTK
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2021-07-02
Berk Hess
Revert "GROMACS 2021.3 release"
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2021-07-02
Andrey Alekseenko
Avoid passing a temporary object to emplace_back
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2021-07-01
Berk Hess
GROMACS 2021.3 release
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2021-06-30
Pascal Merz
Use MDP database for simulator equivalence tests
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2021-06-30
Mark Abraham
Test with newer compilers in CI
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2021-06-30
Berk Hess
Port basic pull test to gtest framework
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2021-06-30
Andrey Alekseenko
Fix GCC warning
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2021-06-29
Mark Abraham
Move GPU 3D FFT code to fft module
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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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