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Support testing CUDA-aware MPI in CI
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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2021-02-09
Mark Abraham
Remove tree-reduce algorithm
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2021-02-06
Mark Abraham
Add style code for function static variables
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2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
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2021-02-05
Mark Abraham
Remove VMX SIMD
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2021-02-04
Mark Abraham
Define M_PI when it is not defined
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2021-02-04
Mark Abraham
Remove support for ARMv7 and NEON
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2021-02-04
Mark Abraham
Fix refactoring issue
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2021-02-04
Mark Abraham
Ensure no UB in writing forces
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2021-02-03
Mark Abraham
Fix handling of tip4p in pdb2gmx
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2021-02-03
Mark Abraham
Fix test of not_null
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2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
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2021-02-02
Mark Abraham
Fix compiler-version checks for C++17 requirements
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2021-02-01
Mark Abraham
Remove x86 MIC support
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2021-02-01
Mark Abraham
Add necessary include
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2021-02-01
Mark Abraham
Replace gmx::Mutex with std::mutex
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2021-01-31
Mark Abraham
Require MPI 2.0
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2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-27
Mark Abraham
Test python 3.9.1
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2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
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2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
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2021-01-25
Mark Abraham
Log progress from gmx msd better
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2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
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2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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2021-01-20
Mark Abraham
Report hwloc 1.x deprecation only when found
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2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
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2021-01-11
Mark Abraham
Remove mdrun-only build configuration
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2020-12-23
Mark Abraham
Deprecate .pdo file reading
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
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2020-12-15
Mark Abraham
Update deprecation statuses
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