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gmxapi versioning updates.
[alexxy/gromacs.git]
/
src
/
2020-11-13
M. Eric Irrgang
Be more explicit about build-tree-only dependencies.
tree
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commitdiff
2020-11-13
M. Eric Irrgang
Provide a catch-all target for library modules.
tree
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commitdiff
2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
tree
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commitdiff
2020-11-11
Andrey Alekseenko
Make eelType and evdwType scoped enums, + cleanup
tree
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commitdiff
2020-11-05
Andrey Alekseenko
Slightly refactor AmdZen1 detection code
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-05
Berk Hess
Disable MTS with SD integrator
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commitdiff
2020-11-05
Magnus Lundborg
Set pbcatom_input in order to pass later checks
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commitdiff
2020-11-05
Berk Hess
Copy position restraint parameters with MTS
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commitdiff
2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
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commitdiff
2020-11-04
Alan Gray
Allow GPU update without GPU DD
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commitdiff
2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
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commitdiff
2020-11-04
Mark Abraham
Remove logging from hardware detection
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commitdiff
2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
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commitdiff
2020-11-03
Alan Gray
Add more halo exchange unit test variations
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commitdiff
2020-11-03
Szilárd Páll
Add missing wallcycle_stop
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commitdiff
2020-11-03
Alan Gray
Extend halo exchange unit test to GPU codepath
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commitdiff
2020-11-03
Gilles Gouaillardet
timing: try to directly retrieve gmx_cycles_calibrate...
tree
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commitdiff
2020-11-03
Magnus Lundborg
Remove TODO regarding AWH cover threshold along lambda...
tree
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commitdiff
2020-11-03
Artem Zhmurov
Make the message why GPU bondeds are not available...
tree
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commitdiff
2020-10-30
Paul Bauer
Fix unused variable warnings
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commitdiff
2020-10-30
Paul Bauer
Add missing fix for Clang CUDA
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commitdiff
2020-10-30
Paul Bauer
Fix build issues with Clang CUDA
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commitdiff
2020-10-30
Szilárd Páll
Clang format
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commitdiff
2020-10-30
Szilárd Páll
Add fvec doxygen
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commitdiff
2020-10-30
Szilárd Páll
Fix AMD OpenCL float3 array optimization bug
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commitdiff
2020-10-29
Paul Bauer
Fix CUDA code issues
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commitdiff
2020-10-29
Andrey Alekseenko
Narrow-down Intel-specific #ifdef's
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commitdiff
2020-10-29
Paul Bauer
Default initialize pull datastructures
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commitdiff
2020-10-28
Andrey Alekseenko
Make dispatchTemplatedFunction compatible with MSVC
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commitdiff
2020-10-28
Berk Hess
Correct AWH initial histogram size
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commitdiff
2020-10-28
Gilles Gouaillardet
options: add the eftCSV OptionFileType
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commitdiff
2020-10-28
Andrey Alekseenko
Add dispatchTemplatedFunction
tree
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commitdiff
2020-10-27
Paul Bauer
Fix remaining clang tidy issues with OpenCL
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commitdiff
2020-10-27
Paul Bauer
Mix minor clang-tidy warning in double
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commitdiff
2020-10-27
Szilárd Páll
Fix clang-tidy v10 warnigns in OpenCL kernels
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commitdiff
2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
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commitdiff
2020-10-27
Berk Hess
Refactor MTS preprocessing and checking
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commitdiff
2020-10-27
Artem Zhmurov
Remove unused velocity scaling enum value
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commitdiff
2020-10-26
Artem Zhmurov
Clear constraints RMSD values upon domains reset
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commitdiff
2020-10-23
Roland Schulz
Fix warning with OneAPI compiler and AVX512
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commitdiff
2020-10-23
Mark Abraham
Merge branch release-2021
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commitdiff
2020-10-22
Artem Zhmurov
Introduce intermediate variable so that compiler will...
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commitdiff
2020-10-22
Artem Zhmurov
Fix formatting of the authors list
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commitdiff
2020-10-22
Szilárd Páll
Add missing GPU force reduction cycle counting
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commitdiff
2020-10-22
Andrey Alekseenko
TrajectoryElement: initialize and rename logWritingStep_
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commitdiff
2020-10-21
Szilárd Páll
Add missing cycle counting for GPU halo exchange calls
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commitdiff
2020-10-21
Andrey Alekseenko
Revert "densityfit: Fix inconsistent use of iterators"
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commitdiff
2020-10-21
Andrey Alekseenko
densityfit: Fix inconsistent use of iterators
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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commitdiff
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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commitdiff
2020-10-19
Erik Lindahl
New Twitter-based quote
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commitdiff
2020-10-19
Alan Gray
Halo exchange unit test for pre-existing CPU codepath
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commitdiff
2020-10-16
Magnus Lundborg
When loading AWH user data do not convolve the bias...
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commitdiff
2020-10-16
Alan Gray
Fix for force copy dependency of GPU force reduction
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commitdiff
2020-10-16
Mark Abraham
Fixes for clang 11
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commitdiff
2020-10-14
Mark Abraham
Fix compilation with MSVC
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commitdiff
2020-10-14
Mark Abraham
Fix string interpolation error
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commitdiff
2020-10-14
Mark Abraham
Fix bonded tests
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commitdiff
2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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commitdiff
2020-10-13
Paul Bauer
Fix missing copyright and release notes
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commitdiff
2020-10-13
Joe Jordan
Fix segfault in pull reading
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commitdiff
2020-10-13
Christian Blau
Add missing header in shake to fix mac clang compilation
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commitdiff
2020-10-12
Artem Zhmurov
Fix the seeding of PRNG when it is used instead of RG
tree
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commitdiff
2020-10-09
Artem Zhmurov
Cool quote picking can freeze when hardware random...
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commitdiff
2020-10-09
Andrey Alekseenko
Try to fix the nightly clang-tidy-9 build
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
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commitdiff
2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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commitdiff
2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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commitdiff
2020-10-09
Magnus Lundborg
AWH: Remove random term from FEP tests
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commitdiff
2020-10-08
Andrey Alekseenko
Add explicit types to NB kernel type enums
tree
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commitdiff
2020-10-08
Andrey Alekseenko
Set CUDA hardware constants for CC 7.5, 8.6
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commitdiff
2020-10-08
Andrey Alekseenko
Device management: Add SYCL GpuEventSynchronizer
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commitdiff
2020-10-08
Andrey Alekseenko
Activate SYCL build on CI
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commitdiff
2020-10-08
Artem Zhmurov
Add Andrey Alekseenko to the list of authors
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commitdiff
2020-10-07
Andrey Alekseenko
Add GpuRegionTimer for SYCL
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commitdiff
2020-10-07
Erik Lindahl
New release, new quotes!
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commitdiff
2020-10-07
Paul Bauer
Fix excessive hackblock warning output
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commitdiff
2020-10-07
Mark Abraham
Update to oneAPI beta09
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commitdiff
2020-10-07
Andrey Alekseenko
Make LeapFrogGpu less tied to CUDA
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commitdiff
2020-10-07
Andrey Alekseenko
mdlib/tests/leapfrog: Make GPU tests more platform...
tree
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commitdiff
2020-10-07
Paul Bauer
Fix SYCL compilation
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-06
Artem Zhmurov
Remove unused canComputeOnGpu(...) function from device...
tree
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commitdiff
2020-10-06
Paul Bauer
Set proper deviceVendor with SYCL
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commitdiff
2020-10-06
Artem Zhmurov
Simplify GPU usage decision function signatures
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commitdiff
2020-10-06
Andrey Alekseenko
Fix logic in init_ewald_coulomb_force_table
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commitdiff
2020-10-06
Artem Zhmurov
Use new GPU infrastructure in MDLib tests
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commitdiff
2020-10-05
Paul Bauer
Always set DeviceVendor
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commitdiff
2020-10-05
Paul Bauer
Fix debug message location
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commitdiff
2020-10-05
Paul Bauer
Add muparser and CMake handling
tree
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commitdiff
2020-10-05
Paul Bauer
Fix doxygen warnings
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commitdiff
2020-10-05
Pascal Merz
Fix ForceBuffers compiler warning
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commitdiff
2020-10-02
Mark Abraham
Cleaned up CUDA compilation
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commitdiff
2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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commitdiff
2020-10-02
Paul Bauer
Remove anonymous namespace in ARM SVE header
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commitdiff
2020-10-02
Joe Jordan
Add tests for setStringEntry
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commitdiff
2020-10-02
Mark Abraham
Update GoogleTest to v1.8.1
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commitdiff
2020-10-02
Christian Blau
Fix FEP lambda interpolation for reruns
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