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Refactor and enable RVec to float conversion test
2020-02-21
Artem Zhmurov
Refactor and enable RVec to float conversion test
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2020-02-06
Artem Zhmurov
Use RVec instead of float for x, v and f device buffers
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2020-02-06
Szilárd Páll
Remove mu_tot from compute_globals()
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2020-02-05
Paul Bauer
Use more MDLogger in preprocessing
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2020-02-05
Pascal Merz
Minor improvements to vcm.cpp
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2020-02-05
Pascal Merz
Merge VV implementations of ComputeGlobalsElement
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2020-02-03
Artem Zhmurov
Enable GPU update for supported cases of FEP
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2020-01-31
Paul Bauer
Use MDLogger in grompp
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2020-01-31
Szilárd Páll
Eliminate the legacyFlags manipulation in do_force()
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2020-01-31
Christian Blau
Documentation fix for local atom set data
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2020-01-31
Pascal Merz
StatePropagatorData: Make const box getters const functions
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2020-01-30
Artem Zhmurov
Cleaning booleans in NBNXM in OpenCL build
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2020-01-29
Szilárd Páll
Small improvement in OpenCL error handling
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2020-01-29
Artem Zhmurov
Split and move the checkDeviceBuffer(...) function...
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2020-01-29
Artem Zhmurov
Remove the rest of the device coordinates management...
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-27
Mark Abraham
Update some nbnxm kernel constants to constexpr
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2020-01-24
Paul Bauer
Use utf-8 for python file reading
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2020-01-23
Berk Hess
Fix DD rank count prime check
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2020-01-23
Artem Zhmurov
Fix a couple of commas in cool quotes
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2020-01-23
Gaurav Garg
Fix PME checks in GPU update assignment decision
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2020-01-21
Paul Bauer
Fix documentation error with doxygen >1.8.16
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2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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2020-01-17
Paul Bauer
Actually fix Gitlab doc build
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2020-01-16
Mark Abraham
Make nbnxm headers more self-contained
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2020-01-16
Szilárd Páll
Fix PME run mode without PME
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2020-01-16
Paul Bauer
Fix nightly build failure on Gitlab
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2020-01-15
Christoph Junghans
cmake: install pbc.h for GMX_INSTALL_LEGACY_API
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2020-01-14
Paul Bauer
Use utf-8 for python file reading
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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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
Mark Abraham
Remove GMX_CYCLECOUNTERS
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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
Further updates to Gitlab CI
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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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2019-12-18
Paul Bauer
Add ability to set OMP and tMPI thread for ctest
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2019-12-16
Berk Hess
Fix issues in ListOfLists
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2019-12-15
Paul Bauer
Ignore build host for CI builds
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2019-12-13
Paul Bauer
Set correct dependency for doc build on gmxapi
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2019-12-13
Paul Bauer
Fix compiler warning about extra ;
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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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2019-12-11
Paul Bauer
Update Gitlab CI to latest fixes
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2019-12-09
Paul Bauer
Hopefully final gitlab CI fix
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2019-12-09
Paul Bauer
Move doc build in gitlab to post-test stage
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2019-12-09
Paul Bauer
Even more gitlab CI fixes
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2019-12-09
Paul Bauer
More fixes to gitlab CI files
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2019-12-09
Paul Bauer
Fix error in gitlab CI file
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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
Paul Bauer
Add files for gitlab ci testing
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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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2019-11-30
Paul Bauer
Merge origin/release-2020 into master
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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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