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Permit tests to specify the refdata filename
2021-11-05
Mark Abraham
Permit tests to specify the refdata filename
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2021-11-03
Mark Abraham
Use CMake to propagate versions and hashes to gitlab...
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2021-11-03
Mark Abraham
Improve MessageStringCollector
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2021-11-02
Mark Abraham
Echo the path to and version of CMake for CI builds
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2021-11-01
Mark Abraham
Add missing MPI_Barrier to MpiTest
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2021-10-29
Mark Abraham
Generalize constraints on MPI rank counts for tests
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2021-10-26
Mark Abraham
Remove short-circuit logic for OpenMP setup
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2021-10-26
Mark Abraham
Minor improvements to gmx wham output
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2021-10-26
Mark Abraham
Remove/replace many mentions of Jenkins
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2021-10-22
Mark Abraham
Add utility dependency to libmdrun_test_infrastructure
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2021-10-22
Mark Abraham
Make linker errors fail the CI builds
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2021-10-22
Mark Abraham
Fix cuda clang-tidy issues
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2021-10-21
Mark Abraham
Support clang 13 in CI
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2021-10-21
Mark Abraham
Refactor PME tests for better usability
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2021-10-19
Mark Abraham
Another clang-tidy fix for new GPU code
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2021-10-18
Mark Abraham
Fix clang-tidy error in new GPU code
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2021-10-15
Mark Abraham
Make failure to find CUDA-aware MPI work correctly.
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2021-10-13
Mark Abraham
Implement PME solve in SYCL
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2021-10-08
Mark Abraham
First 2022 beta release
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2021-10-06
Mark Abraham
Don't require g++ for clang to compile
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2021-09-30
Mark Abraham
Add hipSYCL support to GPU 3DFFT
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2021-09-28
Mark Abraham
Build internal muparser more simply
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2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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2021-09-24
Mark Abraham
Remove unused declaration of function
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2021-09-23
Mark Abraham
Initialize t_inputrec properly
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2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interaction...
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2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
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2021-09-21
Mark Abraham
Find MPI quietly on second pass
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2021-09-16
Mark Abraham
Eliminate GMX_MIMIC symbol from source code
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2021-09-15
Mark Abraham
Make static selections of large index groups work.
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2021-09-14
Mark Abraham
Clang-format
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2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
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2021-09-10
Mark Abraham
Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD
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2021-09-10
Mark Abraham
Word SIMD report better
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2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
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2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
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2021-09-06
Mark Abraham
Use latest cmake for ASAN configuration
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2021-09-01
Mark Abraham
Use better data structure to implement ResidueType
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2021-08-25
Mark Abraham
Find rocFFT for hipSYCL build when targeting AMD devices
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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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