BioD PNPI Git Repos - alexxy/gromacs.git/search

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2021-06-08	Mark Abraham	Unite the post-DD-partition update of the local topology	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Add hasPerturbedChargeIn14Interaction to atomInfo bits	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Make LocalTopologyChecker class and hide implementation...	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Add unit tests for topology sorting	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Update to Ubuntu 20.04 in CI	commit \| commitdiff \| tree
2021-06-04	Mark Abraham	Convert atomInfo to int64_t	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Remove useless charge-group work during repartitioning	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Update tested CUDA versions	commit \| commitdiff \| tree
2021-06-03	Mark Abraham	Remove preprocessor usage for atomInfo	commit \| commitdiff \| tree
2021-06-02	Mark Abraham	Removed GMX_CLANG_CUDA build using old versions	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Finish breaking up domdec_topology.cpp	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Move total bonded count to LocalTopologyChecker	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Split localtopology from domdec_topology	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Partial renaming of cginfo to atom info	commit \| commitdiff \| tree
2021-05-28	Mark Abraham	Compute global bonded interaction count from system...	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Remove orphaned code	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Move reverse topology code to its own translation unit	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Move the code of what will later implement LocalTopologyChecker	commit \| commitdiff \| tree
2021-05-26	Mark Abraham	Fix clang-format	commit \| commitdiff \| tree
2021-05-24	Mark Abraham	Remove GMX_CONSTRVIR	commit \| commitdiff \| tree
2021-05-17	Mark Abraham	Refactor gmx_reverse_top_t	commit \| commitdiff \| tree
2021-05-13	Mark Abraham	Decouple update group handling from domain decomposition...	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply more clang-tidy-11	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply clang-format-11	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Rename pdb2gmx tests	commit \| commitdiff \| tree
2021-05-05	Mark Abraham	Restore pull output to rerun	commit \| commitdiff \| tree
2021-05-05	Mark Abraham	Break up dd_init_bondeds	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Decouple update-group aspects of vsites and constraints	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Remove some use of charge groups from domdec	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Respect umask when creating temporary file	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Replace bool with enum class in DomdecOptions	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Remove redundant store	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Fully define IndexGroupsAndNames	commit \| commitdiff \| tree
2021-04-30	Mark Abraham	Prohibit SETTLE interactions on atoms with perturbed...	commit \| commitdiff \| tree
2021-04-30	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
2021-04-22	Mark Abraham	Improve UpdateGroups testing infra	commit \| commitdiff \| tree
2021-04-22	Mark Abraham	More renaming for UpdateGroups	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Fix doxygen for MessageStringCollector	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Let LoggerTestHelper write cleaner tests	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Remove uses of std::bind	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Use consistent naming for update groups	commit \| commitdiff \| tree
2021-04-17	Mark Abraham	Rename files to follow style	commit \| commitdiff \| tree
2021-04-12	Mark Abraham	Improve docs and naming for MdModulesNotifiers	commit \| commitdiff \| tree
2021-04-12	Mark Abraham	Relax default tolerance on pressure comparisons	commit \| commitdiff \| tree
2021-03-31	Mark Abraham	Make EnumerationArray::size() not static	commit \| commitdiff \| tree
2021-03-30	Mark Abraham	Move responsibility for checking bondeds in reverse...	commit \| commitdiff \| tree
2021-03-27	Mark Abraham	Update developer guide on error handling	commit \| commitdiff \| tree
2021-03-25	Mark Abraham	Fixed unused variable warning	commit \| commitdiff \| tree
2021-03-22	Mark Abraham	Use StringToEnumValueConverter and enumValueToString...	commit \| commitdiff \| tree
2021-03-15	Mark Abraham	Fix OpenCL build on OSX	commit \| commitdiff \| tree
2021-03-08	Mark Abraham	Revert "Use std::aligned_alloc"	commit \| commitdiff \| tree
2021-03-05	Mark Abraham	Fix clang-format and naming of static variable	commit \| commitdiff \| tree
2021-03-05	Mark Abraham	Introduce StringToEnumValue	commit \| commitdiff \| tree
2021-03-03	Mark Abraham	Remove PDO reading from gmx wham	commit \| commitdiff \| tree
2021-03-02	Mark Abraham	Use std::aligned_alloc	commit \| commitdiff \| tree
2021-03-01	Mark Abraham	Various fixes for gmx xpm2ps	commit \| commitdiff \| tree
2021-02-26	Mark Abraham	Deprecate gmx::Any	commit \| commitdiff \| tree
2021-02-26	Mark Abraham	Fix MiMiC with vsites	commit \| commitdiff \| tree
2021-02-22	Mark Abraham	Hide newly exposed domdec internals	commit \| commitdiff \| tree
2021-02-22	Mark Abraham	Fix code so clang-tidy no longer complains	commit \| commitdiff \| tree
2021-02-12	Mark Abraham	Merge branch release-2021 into master	commit \| commitdiff \| tree
2021-02-12	Mark Abraham	Improve CUDA codegen flags	commit \| commitdiff \| tree
2021-02-09	Mark Abraham	Remove tree-reduce algorithm	commit \| commitdiff \| tree
2021-02-06	Mark Abraham	Add style code for function static variables	commit \| commitdiff \| tree
2021-02-05	Mark Abraham	Ensure GoogleTest builds properly	commit \| commitdiff \| tree
2021-02-05	Mark Abraham	Remove VMX SIMD	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Define M_PI when it is not defined	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Remove support for ARMv7 and NEON	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Fix refactoring issue	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Ensure no UB in writing forces	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Fix handling of tip4p in pdb2gmx	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Fix test of not_null	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Remove support for Intel classic compiler	commit \| commitdiff \| tree
2021-02-02	Mark Abraham	Remove support for Fujitsu Sparc64 HPC-ACE	commit \| commitdiff \| tree
2021-02-02	Mark Abraham	Fix compiler-version checks for C++17 requirements	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Remove x86 MIC support	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Add necessary include	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Replace gmx::Mutex with std::mutex	commit \| commitdiff \| tree
2021-01-31	Mark Abraham	Require MPI 2.0	commit \| commitdiff \| tree
2021-01-29	Mark Abraham	Remove PrivateImplPointer in favour of std::unique_ptr	commit \| commitdiff \| tree
2021-01-29	Mark Abraham	Merge branch release-2021	commit \| commitdiff \| tree
2021-01-27	Mark Abraham	Test python 3.9.1	commit \| commitdiff \| tree
2021-01-26	Mark Abraham	Fix default for xpm2gmx tick-mark spacings	commit \| commitdiff \| tree
2021-01-26	Mark Abraham	Stop installing NB-LIB argon-forces-integration binary	commit \| commitdiff \| tree
2021-01-25	Mark Abraham	Use ctest better to run NB-LIB sample code as a test	commit \| commitdiff \| tree
2021-01-25	Mark Abraham	Log progress from gmx msd better	commit \| commitdiff \| tree
2021-01-21	Mark Abraham	Ensure residue name used by pdb2gmx matches rtp name	commit \| commitdiff \| tree
2021-01-21	Mark Abraham	Suggest a workaround for pulling with -deffnm	commit \| commitdiff \| tree
2021-01-20	Mark Abraham	Describe the configured precision correctly for mdrun	commit \| commitdiff \| tree
2021-01-20	Mark Abraham	Fix PaddedVector move constructor	commit \| commitdiff \| tree
2021-01-20	Mark Abraham	Report hwloc 1.x deprecation only when found	commit \| commitdiff \| tree
2021-01-19	Mark Abraham	Deprecate mdrun -deffnm	commit \| commitdiff \| tree
2021-01-11	Mark Abraham	Remove mdrun-only build configuration	commit \| commitdiff \| tree
2020-12-23	Mark Abraham	Deprecate .pdo file reading	commit \| commitdiff \| tree
2020-12-18	Mark Abraham	Merge branch release-2021	commit \| commitdiff \| tree
2020-12-17	Mark Abraham	Update CI image to OneAPI 2021.1.1, add ICC tests.	commit \| commitdiff \| tree
2020-12-15	Mark Abraham	Update deprecation statuses	commit \| commitdiff \| tree
2020-12-09	Mark Abraham	Fix compilation and tests with icc 19.1.2	commit \| commitdiff \| tree
2020-12-04	Mark Abraham	Fix mdrun-only build	commit \| commitdiff \| tree
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