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Use better data structures in gmx chi
2021-08-21
Mark Abraham
Use better data structures in gmx chi
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2021-08-20
Mark Abraham
Simplify gmx chi
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2021-08-20
Mark Abraham
Add tests for gmx chi
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2021-08-19
Mark Abraham
Restrict scope of step and step_rel
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2021-08-18
Mark Abraham
Introduce ObservablesReducer
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2021-08-18
Mark Abraham
Ensure restart with update groups always works
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2021-08-17
Mark Abraham
Update GPU CI configuration
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2021-08-16
Mark Abraham
Remove support for Python 3.6
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2021-08-13
Mark Abraham
Provide better defaults for GMX_GPU_NB_CLUSTER_SIZE...
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2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
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2021-08-10
Mark Abraham
Improve testutils infrastructure
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2021-08-07
Mark Abraham
Avoid expensive atom-type lookups in grompp
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2021-08-05
Mark Abraham
Lift atom type lookup out of inner loops
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2021-08-03
Mark Abraham
Add GPU 3D FFT tests
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2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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2021-08-02
Mark Abraham
Update to support CUDA 11.4
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2021-08-02
Mark Abraham
Fix style violations
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2021-07-30
Mark Abraham
Simplify short-circuit logic in grompp
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2021-07-29
Mark Abraham
Check nvcc accepts flags before using them
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2021-07-28
Mark Abraham
Optimize grompp VDW parameter-generation allocations
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2021-06-30
Mark Abraham
Test with newer compilers in CI
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2021-06-29
Mark Abraham
Move GPU 3D FFT code to fft module
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2021-06-26
Mark Abraham
Decouple PME GPU 3DFFT from PME GPU module
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2021-06-24
Mark Abraham
Update hipSYCL CI container
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2021-06-22
Mark Abraham
Activate the existing 20.04 CI containers
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2021-06-21
Mark Abraham
Continue fixing warnings with clang as host compiler
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2021-06-18
Mark Abraham
Suppressed -Wold-style-cast for clang as nvcc host...
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2021-06-17
Mark Abraham
Fixed docs build
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2021-06-17
Mark Abraham
Fix warnings when clang is the CUDA host compiler
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2021-06-17
Mark Abraham
Rework -Weverything
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2021-06-16
Mark Abraham
Make doxygen assertion more helpful
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2021-06-16
Mark Abraham
Use doxygen properly
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2021-06-16
Mark Abraham
Use 20.04 for docs build
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2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
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2021-06-15
Mark Abraham
Update interface of gmx_stats_t
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2021-06-15
Mark Abraham
Support testing CUDA-aware MPI in CI
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2021-06-15
Mark Abraham
Remove some NOLINT now that clang-tidy-11 is required
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2021-06-08
Mark Abraham
Unite the post-DD-partition update of the local topology
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2021-06-07
Mark Abraham
Add hasPerturbedChargeIn14Interaction to atomInfo bits
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2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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2021-06-07
Mark Abraham
Add unit tests for topology sorting
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2021-06-07
Mark Abraham
Update to Ubuntu 20.04 in CI
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2021-06-04
Mark Abraham
Convert atomInfo to int64_t
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2021-06-03
Mark Abraham
Remove useless charge-group work during repartitioning
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2021-06-03
Mark Abraham
Update tested CUDA versions
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2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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2021-06-02
Mark Abraham
Removed GMX_CLANG_CUDA build using old versions
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2021-05-31
Mark Abraham
Finish breaking up domdec_topology.cpp
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2021-05-31
Mark Abraham
Move total bonded count to LocalTopologyChecker
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2021-05-31
Mark Abraham
Split localtopology from domdec_topology
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2021-05-31
Mark Abraham
Partial renaming of cginfo to atom info
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2021-05-28
Mark Abraham
Compute global bonded interaction count from system...
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2021-05-27
Mark Abraham
Remove orphaned code
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2021-05-27
Mark Abraham
Move reverse topology code to its own translation unit
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2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopologyChecker
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2021-05-26
Mark Abraham
Fix clang-format
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2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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2021-05-17
Mark Abraham
Refactor gmx_reverse_top_t
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2021-05-13
Mark Abraham
Decouple update group handling from domain decomposition...
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2021-05-11
Mark Abraham
Apply more clang-tidy-11
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2021-05-11
Mark Abraham
Apply clang-format-11
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2021-05-11
Mark Abraham
Rename pdb2gmx tests
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2021-05-05
Mark Abraham
Restore pull output to rerun
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2021-05-05
Mark Abraham
Break up dd_init_bondeds
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2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
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2021-05-04
Mark Abraham
Remove some use of charge groups from domdec
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2021-05-03
Mark Abraham
Respect umask when creating temporary file
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2021-05-03
Mark Abraham
Replace bool with enum class in DomdecOptions
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2021-05-03
Mark Abraham
Remove redundant store
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2021-05-03
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
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2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
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2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
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2021-04-30
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
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2021-04-22
Mark Abraham
Improve UpdateGroups testing infra
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2021-04-22
Mark Abraham
More renaming for UpdateGroups
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2021-04-21
Mark Abraham
Fix doxygen for MessageStringCollector
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2021-04-21
Mark Abraham
Let LoggerTestHelper write cleaner tests
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2021-04-21
Mark Abraham
Remove uses of std::bind
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2021-04-21
Mark Abraham
Use consistent naming for update groups
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2021-04-17
Mark Abraham
Rename files to follow style
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-04-12
Mark Abraham
Relax default tolerance on pressure comparisons
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2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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2021-03-27
Mark Abraham
Update developer guide on error handling
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2021-03-25
Mark Abraham
Fixed unused variable warning
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2021-03-22
Mark Abraham
Use StringToEnumValueConverter and enumValueToString...
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2021-03-15
Mark Abraham
Fix OpenCL build on OSX
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2021-03-08
Mark Abraham
Revert "Use std::aligned_alloc"
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2021-03-05
Mark Abraham
Fix clang-format and naming of static variable
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2021-03-05
Mark Abraham
Introduce StringToEnumValue
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2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
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2021-03-02
Mark Abraham
Use std::aligned_alloc
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2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
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2021-02-26
Mark Abraham
Deprecate gmx::Any
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2021-02-26
Mark Abraham
Fix MiMiC with vsites
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2021-02-22
Mark Abraham
Hide newly exposed domdec internals
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2021-02-22
Mark Abraham
Fix code so clang-tidy no longer complains
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-12
Mark Abraham
Improve CUDA codegen flags
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