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alexxy/gromacs.git
2018-09-29 Berk HessRefactoring in calc_verletbuf.cpp commit | commitdiff | tree | snapshot
2018-09-29 Mark AbrahamStop ICC ICE commit | commitdiff | tree | snapshot
2018-09-29 Berk HessAdd UpdateGroupsCog to DD commit | commitdiff | tree | snapshot
2018-09-28 Mark AbrahamUse more default initialization of mdrun structs commit | commitdiff | tree | snapshot
2018-09-28 Mark AbrahamMake some symbols in gmxpre-config.h always defined commit | commitdiff | tree | snapshot
2018-09-27 Roland SchulzRecognize Intel GPU as compatible commit | commitdiff | tree | snapshot
2018-09-27 Berk HessMove maxReferenceTemperature() to inputrec commit | commitdiff | tree | snapshot
2018-09-27 Berk HessImprove update group radii commit | commitdiff | tree | snapshot
2018-09-27 Berk HessReorganize RVec scaling functions commit | commitdiff | tree | snapshot
2018-09-27 Kevin BoydReduce preprocessor dependency in resourcedivision.cpp commit | commitdiff | tree | snapshot
2018-09-26 Pascal Merz(Re-)fix typo in DD load balancing printing commit | commitdiff | tree | snapshot
2018-09-26 Berk HessExtract settle test water coordinates commit | commitdiff | tree | snapshot
2018-09-26 Magnus LundborgAdded pullCheckPbcWithinGroup() to check one group commit | commitdiff | tree | snapshot
2018-09-26 Mark AbrahamClarify distinct paths for mdrun log file handling commit | commitdiff | tree | snapshot
2018-09-26 Berk HessSupport atom groups in nbnxn_search commit | commitdiff | tree | snapshot
2018-09-25 M. Eric IrrgangAllow explicit reset of simulation stop condition. commit | commitdiff | tree | snapshot
2018-09-25 Berk HessAdd UpdateGroupsCog class commit | commitdiff | tree | snapshot
2018-09-25 Magnus LundborgAdd margin as input to pullGroupObeysPbcRestrictions commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzRemove obsolete braces in do_md() commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzRemove rerun from do_md commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzRemove unnecessary functionality from do_rerun commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzPrepare rerun commit commit | commitdiff | tree | snapshot
2018-09-24 M. Eric IrrgangFix gmxapi::Version test regression. commit | commitdiff | tree | snapshot
2018-09-24 Berk HessFix performance report when init_step!=0 commit | commitdiff | tree | snapshot
2018-09-24 Mark AbrahamFix Doxygen links commit | commitdiff | tree | snapshot
2018-09-23 Mark AbrahamLeak less from gromppp with cmap commit | commitdiff | tree | snapshot
2018-09-23 M. Eric IrrgangAdd gmxapi::MDModule. commit | commitdiff | tree | snapshot
2018-09-22 Berk HessAdd update groups boolean to DD commit | commitdiff | tree | snapshot
2018-09-22 Berk HessRename DD constraint booleans commit | commitdiff | tree | snapshot
2018-09-22 Berk HessAdd update groups commit | commitdiff | tree | snapshot
2018-09-21 Szilárd PállBump test timeout only for OpenCL integration tests commit | commitdiff | tree | snapshot
2018-09-21 Roland SchulzFix clang-tidy warnings for clang 7 commit | commitdiff | tree | snapshot
2018-09-21 Pascal MerzMake CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require... commit | commitdiff | tree | snapshot
2018-09-21 Magnus LundborgFixes a bug in pull group size calculation commit | commitdiff | tree | snapshot
2018-09-20 Mark AbrahamUpdate to test with clang-7 commit | commitdiff | tree | snapshot
2018-09-20 Paul BauerSeparate methods to create localtop and t_topology commit | commitdiff | tree | snapshot
2018-09-20 Paul BauerAlways use mtop constructor commit | commitdiff | tree | snapshot
2018-09-20 Berk HessChange pull buffers to std::vector commit | commitdiff | tree | snapshot
2018-09-20 Berk HessFix type bug in trilinic DD code commit | commitdiff | tree | snapshot
2018-09-19 M. Eric IrrgangChange names of gmxapi::Version functions. commit | commitdiff | tree | snapshot
2018-09-19 Berk HessConvert gmx_cmap_t to C++ commit | commitdiff | tree | snapshot
2018-09-19 Berk HessConvert gmx_ffparams_t to C++ commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzDocumentation fix: Rerun and nstlist commit | commitdiff | tree | snapshot
2018-09-18 Berk HessIntroduce extractILists helper function commit | commitdiff | tree | snapshot
2018-09-18 Mark AbrahamSeparated partitioning and dlb code within domdec commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzIntroduce stop handler commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzIntroduce checkpoint handler commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzIntroduce reset handler commit | commitdiff | tree | snapshot
2018-09-18 Mark AbrahamAdd not_null from GSL commit | commitdiff | tree | snapshot
2018-09-18 Roland SchulzFix bitmask printing commit | commitdiff | tree | snapshot
2018-09-18 Berk HessRefactor ddbox handling commit | commitdiff | tree | snapshot
2018-09-17 M. Eric IrrgangFramework in which to build gmxapi. commit | commitdiff | tree | snapshot
2018-09-17 Paul BauerProperly initialize idef in topologies commit | commitdiff | tree | snapshot
2018-09-17 Berk HessMove ifunc stuff from idef.h to ifunc.h commit | commitdiff | tree | snapshot
2018-09-17 Joe JordanRefactor pdb2gmx in c++ framework commit | commitdiff | tree | snapshot
2018-09-17 Kevin BoydAdded basic tests for gmx msd commit | commitdiff | tree | snapshot
2018-09-17 Berk HessChange pointers to InteractionList to references commit | commitdiff | tree | snapshot
2018-09-17 Pascal MerzFix typo in DD load balancing printing commit | commitdiff | tree | snapshot
2018-09-16 Berk HessRefactoring in DD redistribute commit | commitdiff | tree | snapshot
2018-09-16 Joe JordanMove variables around in pdb2gmx commit | commitdiff | tree | snapshot
2018-09-15 Roland SchulzReplace slave with agent commit | commitdiff | tree | snapshot
2018-09-14 Berk HessRefactor getAtomGroupDistribution() commit | commitdiff | tree | snapshot
2018-09-14 Paul BauerRemove LaTeX file writing from gmx check commit | commitdiff | tree | snapshot
2018-09-14 M. Eric IrrgangRearrange mdrun/runner.h commit | commitdiff | tree | snapshot
2018-09-14 Berk HessChange gmx_moltype_t.ilist to InteractionLists commit | commitdiff | tree | snapshot
2018-09-14 Paul BauerIntroduce gmx report-methods commit | commitdiff | tree | snapshot
2018-09-14 Roland SchulzWarn for type mismatch for gmx printf like functions 3/3 commit | commitdiff | tree | snapshot
2018-09-13 Roland SchulzRemove sparc64_hpc_ace nonbonded kernels commit | commitdiff | tree | snapshot
2018-09-13 Berk HessAdd C++ version of t_ilist commit | commitdiff | tree | snapshot
2018-09-13 Roland SchulzRemove useless comments commit | commitdiff | tree | snapshot
2018-09-13 Mark AbrahamEliminate main.h commit | commitdiff | tree | snapshot
2018-09-12 Roland SchulzWarn for type mismatch for gmx printf like functions 2/3 commit | commitdiff | tree | snapshot
2018-09-12 Roland SchulzAdd SSE2 + double config commit | commitdiff | tree | snapshot
2018-09-12 Berk HessConvert vsite structs to C++ commit | commitdiff | tree | snapshot
2018-09-12 M. Eric IrrgangSimplify add_suffix_to_output_names() commit | commitdiff | tree | snapshot
2018-09-12 Roland SchulzRemove cpluscplus ifdefs commit | commitdiff | tree | snapshot
2018-09-12 Roland SchulzFix clang-tidy warnings for OCL commit | commitdiff | tree | snapshot
2018-09-12 Berk HessConvert DD gmx_reverse_top_t to C++ commit | commitdiff | tree | snapshot
2018-09-11 Roland SchulzFix SSE4.1 after change to C++ commit | commitdiff | tree | snapshot
2018-09-11 Mark AbrahamReplace C-style library file handling with RAII approaches commit | commitdiff | tree | snapshot
2018-09-11 Mark AbrahamImprove DD logging commit | commitdiff | tree | snapshot
2018-09-11 Roland SchulzCompile nonbonded kernels as C++ commit | commitdiff | tree | snapshot
2018-09-11 David van der... Added option to gmx nmeig to print ZPE. commit | commitdiff | tree | snapshot
2018-09-11 Mark AbrahamReplace readConformation with TopologyInformation commit | commitdiff | tree | snapshot
2018-09-11 Pascal MerzAdded trivial const qualifiers commit | commitdiff | tree | snapshot
2018-09-11 Pascal MerzInitialize total_vir and pres in init_md commit | commitdiff | tree | snapshot
2018-09-10 M. Eric IrrgangRemove const from pointers in t_filenm. commit | commitdiff | tree | snapshot
2018-09-10 Roland SchulzReplace rounding using int(x+0.5) with roundToInt commit | commitdiff | tree | snapshot
2018-09-10 Roland SchulzAdd roundToInt commit | commitdiff | tree | snapshot
2018-09-09 Mark AbrahamChange TopologyInformation implementation commit | commitdiff | tree | snapshot
2018-09-09 Paul BauerRemove macro for group type in topology commit | commitdiff | tree | snapshot
2018-09-07 Mark AbrahamFix grompp memory leaks commit | commitdiff | tree | snapshot
2018-09-07 Mark AbrahamMinor fixes to GPU build system commit | commitdiff | tree | snapshot
2018-09-07 Roland Schulzclang-tidy: override commit | commitdiff | tree | snapshot
2018-09-07 Magnus LundborgCheck q perturbation when PME on GPU is tested commit | commitdiff | tree | snapshot
2018-09-07 Mark AbrahamSeparate simulation database used in tests commit | commitdiff | tree | snapshot
2018-09-07 Roland SchulzSimplify Allocator commit | commitdiff | tree | snapshot
2018-09-06 Roland SchulzHostAllocator: Remove unnecessary template commit | commitdiff | tree | snapshot
2018-09-06 Roland SchulzRemove pin/unpin from HostAllocator commit | commitdiff | tree | snapshot
2018-09-06 Roland SchulzChange CanBePinned to PinnedIfSupported commit | commitdiff | tree | snapshot
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