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Prepare for 2020.1
2020-01-01
Paul Bauer
Prepare for 2020.1
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Paul Bauer
Revert "GROMACS 2020 release"
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2019-12-30
Paul Bauer
Fix build error with wrong name from cached cmake file
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2019-12-29
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2019-12-28
M. Eric Irrgang
Resolve CMake ambiguities for gmxapi Python package...
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2019-12-28
Paul Bauer
Change releng to give information about Gitlab
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2019-12-28
Paul Bauer
Extend information for GPU update
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2019-12-28
Paul Bauer
Exclude build-system files from CPack
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2019-12-28
Paul Bauer
Deprecate support for Armv7
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2019-12-27
Artem Zhmurov
Add a note to the log file when -update gpu was set...
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2019-12-27
Paul Bauer
Add copyright check and improve cache usage
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-27
Artem Zhmurov
Clean bad auto-format in decidegpuusage doxygen comments
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2019-12-23
Paul Bauer
Add files for Gitlab CI
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2019-12-23
Paul Bauer
Prepare for GROMACS 2019.6
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2019-12-23
Paul Bauer
GROMACS version 2019.5
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2019-12-23
Paul Bauer
Revert "Fix that tests intended for multiple ranks...
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2019-12-20
Paul Bauer
GROMACS 2020 release candidate
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2019-12-19
Alan Gray
Fix PME tuning issue when PME-PP communications are...
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2019-12-19
Szilárd Páll
PP-PME load balancing improvements
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2019-12-18
Szilárd Páll
Allow x D2H to overlap with GPU force compute
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2019-12-18
Berk Hess
Change grompp decoupling SD warning to note
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2019-12-18
Paul Bauer
Add ability to set OMP and tMPI thread for ctest
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2019-12-13
Paul Bauer
Check for using correct hwloc headers and runtime
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2019-12-11
Artem Zhmurov
Clarify what setting zero to some output mdp options...
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2019-12-11
M. Eric Irrgang
gmxapi landing page update.
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2019-12-07
M. Eric Irrgang
Finalize gmxapi 0.1
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2019-12-06
Mark Abraham
Avoid 386 O3 codegen bug
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2019-12-06
M. Eric Irrgang
Add notes on MPI with gmxapi Python package.
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2019-12-06
Artem Zhmurov
Pass array ref instead of casting to basic array in...
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2019-12-06
Christian Blau
Change arbitrary units to counts in RMSD distance distributi...
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2019-12-06
Mark Abraham
Provide more feedback when listed forces tests fail
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2019-12-06
M. Eric Irrgang
gmxapi Python package usage prose.
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2019-12-06
M. Eric Irrgang
Improve pytest fixtures for directory management.
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2019-12-05
Christian Blau
Relax cross-correlation test precision
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2019-12-03
Paul Bauer
Third beta release of GROMACS 2020
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2019-12-03
Paul Bauer
Revert "Enable GPU update with DD when GPU comm features...
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2019-12-03
Paul Bauer
Fix nightly build by correctly defining several
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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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