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alexxy/gromacs.git
2020-01-27
Mark Abraham
Update some nbnxm kernel constants to constexpr
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2020-01-27
Mark Abraham
Remove element-size member fields
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2020-01-27
Mark Abraham
Make NbnxnGpu class with constructor
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2020-01-24
Paul Bauer
Add cool quotes
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2020-01-24
Szilárd Páll
Add target for offline PME OpenCL compilation
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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-23
Magnus Lundborg
Minor cosmetic improvements in AWH
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2020-01-22
Berk Hess
Minor cleanup in constraint and shellfc code
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2020-01-20
Artem Zhmurov
Rename SettleCuda to SettleGpu
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2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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2020-01-20
Artem Zhmurov
Rename LincsCuda into LincsGpu
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2020-01-20
Artem Zhmurov
Rename LeapFrogCuda to LeapFrogGpu
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2020-01-20
Berk Hess
Use std::vector in shellfc
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2020-01-19
Szilárd Páll
Template X buffer ops on setFillerCoords
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2020-01-17
Mark Abraham
Regularize nbnxm module doxygen
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2020-01-16
Mark Abraham
Make nbnxm headers more self-contained
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2020-01-15
Paul Bauer
Update nonstd::optional
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2020-01-15
Paul Bauer
Allow access to optional outside libgromacs
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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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2020-01-13
Berk Hess
Avoid unnecessary exclusion generation in DD
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2020-01-10
Paul Bauer
Fix compiler warnings on windows
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2020-01-09
Artem Zhmurov
Change signature of the setPbc(...) method in update...
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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2020-01-09
M. Eric Irrgang
Use enum for gmxapi.testsupport fixture options.
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2020-01-09
Mark Abraham
Clean up ewald module internals
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2020-01-09
M. Eric Irrgang
Further consolidate gmxapi.testsupport.
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2020-01-09
M. Eric Irrgang
Update gmxapi Python package version and versioning...
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2020-01-09
Alan Gray
Fix memory address bug in GPU PME coordinate address...
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2020-01-09
Mark Abraham
Split lines with many copyright years
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2020-01-07
M. Eric Irrgang
Remove stray "to do".
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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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2020-01-03
M. Eric Irrgang
Remove transitional links for online gmxapi Python...
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2020-01-02
M. Eric Irrgang
Add Flake8 linting to gmxapi tests.
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2020-01-02
M. Eric Irrgang
Use `todo` Sphinx directive more.
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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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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
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2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
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2019-12-31
Artem Zhmurov
Inform user why forcing GPU update is not possible
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2019-12-31
Artem Zhmurov
Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...
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2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
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2019-12-30
Mark Abraham
Tests that verify serializer behaviours
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2019-12-30
Mark Abraham
Remove use of tuple in LINCS code for GPU implementation
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2019-12-30
M. Eric Irrgang
Add tracking for a documented action item.
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2019-12-30
M. Eric Irrgang
Link some "to do"s in the dev manual.
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2019-12-30
M. Eric Irrgang
Make gmxapi.testsupport usable as a pytest plugin.
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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
Artem Zhmurov
Change the behavior of the GPU update UI
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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
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
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2019-12-28
Paul Bauer
Remove membed from features
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2019-12-28
Paul Bauer
Deprecate support for Armv7
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2019-12-28
Mark Abraham
Remove support for ARMv7
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2019-12-28
Mark Abraham
Stop testing 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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2019-12-27
M. Eric Irrgang
Update intersphinx configuration.
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2019-12-26
M. Eric Irrgang
Let GMX_DEVELOPER_BUILD trigger a "to do" list in the...
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2019-12-26
M. Eric Irrgang
Set Sphinx default role.
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2019-12-26
M. Eric Irrgang
Fix external web link.
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2019-12-26
M. Eric Irrgang
Enable Sphinx todo directive for GMX_DEVELOPER_BUILD.
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2019-12-26
M. Eric Irrgang
Clean up Sphinx interpreted text in the default role.
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2019-12-24
Christoph Junghans
cmake: fix missing header for legacy api
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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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2019-12-22
Berk Hess
Use ListOfLists for atom to constraint mapping
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2019-12-22
Berk Hess
Move nr_nonperturbed out of t_ilist
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2019-12-20
Alan Gray
Add user guide doc for GPU buffer ops and comms env...
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2019-12-20
Paul Bauer
Further updates to Gitlab CI
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2019-12-20
Paul Bauer
Fix wrong header in release notes
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2019-12-20
Christian Blau
Remove problematic output of gmx angle
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2019-12-20
Paul Bauer
GROMACS 2020 release candidate
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2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_DD_COMMS is set
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2019-12-19
Paul Bauer
Fix regressiontests failing with ctest
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2019-12-19
Alan Gray
Release note for GPU direct communications
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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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2019-12-19
ejjordan
Change some domdec data members to RVec or IVec
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2019-12-19
Berk Hess
Expand ListOfLists pushBack() functionality
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2019-12-19
M. Eric Irrgang
Add issue tracking for deprecations.
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2019-12-19
Berk Hess
Remove exclusions from t_topology
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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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2019-12-18
Alan Gray
Fix conditional on assertion for combining GPU Update...
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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
M. Eric Irrgang
Update reference to uncrustify and clang-format.
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2019-12-18
Berk Hess
Change grompp decoupling SD warning to note
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