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Enable GPU update with DD when GPU comm features are enabled
2019-12-03
Alan Gray
Enable GPU update with DD when GPU comm features are...
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2019-12-02
Berk Hess
Add check for coupled constraints for CUDA update
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2019-12-02
Berk Hess
Extract LINCS CUDA helper functions
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2019-12-01
Paul Bauer
Use DOI for citing in reference manual section
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2019-12-01
Mark Abraham
Further improve taskassignment exception handling
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2019-11-29
Paul Bauer
Fix unaligned access with AVX512
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2019-11-29
Artem Zhmurov
Print OpenCL error info in case of failed assertion...
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2019-11-28
Paul Bauer
Fix postsubmit
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2019-11-28
Christian Blau
Fix check-pointing for density guided simulations
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2019-11-26
Mark Abraham
Relax tolerance for bd tests
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2019-11-26
Paul Bauer
Fix unused variable warning in ewald code
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2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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2019-11-25
Christian Blau
Fix duplicate CONNECT records in pdb files
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2019-11-25
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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2019-11-25
Christian Blau
Read mrc density map format with all endianesses.
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2019-11-25
Christian Blau
Check mrc header for sanity
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2019-11-25
Artem Zhmurov
Fix index mapping issue with LINCS on GPU
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-20
Mark Abraham
Quiet uninitialized variable warning with clang 9
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2019-11-17
Szilárd Páll
Trigger ocl_nbnxm_kernels target with clang-tidy
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2019-11-17
M. Eric Irrgang
Remove extraneous file.
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2019-11-17
M. Eric Irrgang
Add transitional links for online gmxapi Python package...
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2019-11-17
M. Eric Irrgang
Improve gmxapi Dockerfiles.
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2019-11-17
Szilárd Páll
Fix clang-tidy 8 warnings in OpenCL nbnxm kernels
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2019-11-16
Mark Abraham
Stop testing that hwloc cache-size detection works...
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2019-11-14
Paul Bauer
Fix formatting error
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2019-11-13
Erik Lindahl
Updated physical constants to CODATA 2018
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2019-11-11
M. Eric Irrgang
Achieve gmxapi fr15.
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2019-11-11
M. Eric Irrgang
Updates to gmxapi FR15 acceptance test.
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2019-11-11
M. Eric Irrgang
Update notes and tests regarding gmxapi acceptance...
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2019-11-09
Alan Gray
Modernize naming in GPU buffer ops kernels
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2019-11-09
ejjordan
Fix mdp parameter handling in mdrun tests
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2019-11-08
M. Eric Irrgang
Fix bug introduced by clang-format reformat.
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-11-06
Erik Lindahl
Work around broken Apple compilers in Mac OS 10.15
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2019-11-04
M. Eric Irrgang
Update gmxapi Python documentation instructions.
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2019-11-03
M. Eric Irrgang
Update Sphinx link.
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2019-11-03
M. Eric Irrgang
Fix typos.
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2019-11-01
Paul Bauer
Second beta release of GROMACS 2020
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2019-11-01
Christian Blau
Fix cross-correlation calculation instability
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2019-11-01
Szilárd Páll
Rename reference checksum generating target
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2019-11-01
Szilárd Páll
Use "-" in checksum-related version suffix
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2019-11-01
Szilárd Páll
Improve workload data structures' docs
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2019-11-01
Alan Gray
Remove energy step dependence on GPU force buffer ops
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-11-01
M. Eric Irrgang
Normalize sample_restraint target names.
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2019-11-01
Paul Bauer
Prepare for 2020 beta 2
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2019-11-01
Paul Bauer
Add validation of tarball builds
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2019-10-31
M. Eric Irrgang
Allow validation of the generated CMake toolchain file.
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2019-10-31
Paul Bauer
Use type of explicit size in inmemoryserializer
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2019-10-29
Pascal Merz
Fix compatibility check of modular simulator
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2019-10-29
Berk Hess
Add mdrun GPU update documentation
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2019-10-29
Berk Hess
Fix Ewald dipole correction with GPU update
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2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-29
Alan Gray
Explicitly destroy PME-PP GPU communication object
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2019-10-28
M. Eric Irrgang
Update bundled pybind.
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2019-10-27
M. Eric Irrgang
Fix CMake message typo.
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2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
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2019-10-23
M. Eric Irrgang
Suppress some output when sample_restraint is built...
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2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
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2019-10-23
Pascal Merz
Small improvement to EnergyElement (modular simulator)
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2019-10-22
Pascal Merz
Fix DomDec step (modular simulator)
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2019-10-22
Pascal Merz
Fix PmeLoadBalanceHelper initialization (modular simulator)
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2019-10-21
M. Eric Irrgang
Add trajectory output to mdrun operation.
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2019-10-18
Berk Hess
Update grompp cutoff-scheme warnings
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2019-10-16
Szilárd Páll
Make the wait on nonbonded GPU results conditional
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2019-10-15
M. Eric Irrgang
Add generic check for gmxapi support library to Python...
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2019-10-09
Berk Hess
Increase spc minimization test tolerance
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2019-10-09
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-03
M. Eric Irrgang
Build gmxapi documentation in main GROMACS documentation.
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2019-10-02
Paul Bauer
Fix failures in clang-8 nightly build
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2019-10-02
Paul Bauer
Prepare for 2019.5
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2019-10-02
Paul Bauer
GROMACS version 2019.4
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2019-10-01
Berk Hess
Always output correct kinetic at last step
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2019-10-01
Pascal Merz
Output correct kinetic at last step (modular simulator)
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2019-09-27
Berk Hess
Fix location of angle in vsite figure
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2019-09-27
Mark Abraham
Add tests for editconf file conversion with indexing
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2019-09-26
Paul Bauer
Revert "Remove update flag again"
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2019-09-25
Paul Bauer
GROMACS 2020 first beta release
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2019-09-25
Mark Abraham
Fix log file flag output
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2019-09-24
Magnus Lundborg
Add .part0001. to files from the first run with -noappend.
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-23
Christian Blau
Grompp error for mismatching nst for energy calulation...
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2019-09-23
Christian Blau
Amendments to density fitting manual section
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2019-09-23
Mark Abraham
Fixes to broken CUDA compiler flags
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2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
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2019-09-18
Christian Blau
Add mdp option documentation for density fitting.
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-17
Pascal Merz
Fix modular simulator MPI bugs
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2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
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2019-09-17
Pascal Merz
Fix force element
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2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
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2019-09-15
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
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2019-09-13
Paul Bauer
Add list of unsupported functions in 2020
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2019-09-13
Berk Hess
Add nbnxm kernel benchmark tool
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Christian Blau
Manual entry for density guided simulations
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2019-09-12
Erik Lindahl
Added SIMD cbrt and invcbrt functions
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2019-09-11
Paul Bauer
Disable false positive warning in ICC and MSVC
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