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alexxy/gromacs.git
2019-04-10 Mark AbrahamMake ImdSession into a Pimpl-ed class with factory... commit | commitdiff | tree | snapshot
2019-04-10 Mark AbrahamReform IMD module commit | commitdiff | tree | snapshot
2019-04-09 M. Eric IrrgangIntroduce gmxapi operations and basic data model. commit | commitdiff | tree | snapshot
2019-04-09 M. Eric Irrganggmxapi 2019 Q1/Q2 project roadmap. commit | commitdiff | tree | snapshot
2019-04-08 M. Eric IrrgangRemove stale "TODO". commit | commitdiff | tree | snapshot
2019-04-07 Paul BauerRemove t_topology from two preprocess tools commit | commitdiff | tree | snapshot
2019-04-05 Christian Blaudensityfitting - MDModule declaration commit | commitdiff | tree | snapshot
2019-04-05 Szilárd PállRevert "Temporarily disable ARM HPC compiler in post... commit | commitdiff | tree | snapshot
2019-04-04 Carsten KutznerEarly exit from mdrun if group scheme is detected in... commit | commitdiff | tree | snapshot
2019-04-04 Artem ZhmurovRemove isPressureCouplingStep(...) commit | commitdiff | tree | snapshot
2019-04-04 Paul BauerUpdate developer guide for changes to Gerrit commit | commitdiff | tree | snapshot
2019-04-04 Artem ZhmurovRemove isTemperatureCouplingStep(...) commit | commitdiff | tree | snapshot
2019-04-03 Mark AbrahamInitial deactivation of group scheme. commit | commitdiff | tree | snapshot
2019-04-03 Paul BauerFix post submit commit | commitdiff | tree | snapshot
2019-04-02 Paul BauerRefactor gpp_bond_atomtype commit | commitdiff | tree | snapshot
2019-04-02 Paul BauerAdd std::string case insensitive compare commit | commitdiff | tree | snapshot
2019-04-02 Paul BauerRefactor gmx_group_t to SimulationAtomGroups commit | commitdiff | tree | snapshot
2019-04-02 Paul BauerFix simulated annealing and add test commit | commitdiff | tree | snapshot
2019-04-02 Szilárd PállTemporarily disable ARM HPC compiler in post-submit commit | commitdiff | tree | snapshot
2019-04-01 Mark AbrahamMove MDModules initialization earlier commit | commitdiff | tree | snapshot
2019-04-01 Mark AbrahamMove enerdata ownership to mdrunner commit | commitdiff | tree | snapshot
2019-03-31 David van der... Removed confusing gpp_atomtype functions. commit | commitdiff | tree | snapshot
2019-03-29 M. Eric IrrgangPlumbing for gmxapi 2019 Q1/Q2 project roadmap. commit | commitdiff | tree | snapshot
2019-03-28 Berk HessSimplify nbnxm final force reduction commit | commitdiff | tree | snapshot
2019-03-28 Berk HessMove early return for nbnxm force reduction commit | commitdiff | tree | snapshot
2019-03-28 Berk HessMove PairlistSet declaration commit | commitdiff | tree | snapshot
2019-03-28 Roland SchulzFix UB vector usage commit | commitdiff | tree | snapshot
2019-03-28 Berk HessMove nbnxm domainSetup to GridSet commit | commitdiff | tree | snapshot
2019-03-28 Berk HessExtract nbnxm PairlistSets commit | commitdiff | tree | snapshot
2019-03-28 Mark AbrahamMove DomdecOptions into its own header commit | commitdiff | tree | snapshot
2019-03-28 Artem ZhmurovGPU naming conventions commit | commitdiff | tree | snapshot
2019-03-27 Berk HessFix nbnxm OpenCL with cluster size 4 commit | commitdiff | tree | snapshot
2019-03-27 Prashanth KanduriMoving put_atoms_in_box_omp() to pbc.h commit | commitdiff | tree | snapshot
2019-03-27 Prashanth KanduriGetting rid of use_GPU(nbv) function commit | commitdiff | tree | snapshot
2019-03-27 Prashanth KanduriMove stat function declarations to a new stat.h commit | commitdiff | tree | snapshot
2019-03-26 Szilárd PállSkip PBC calculation when there are no listed forces commit | commitdiff | tree | snapshot
2019-03-26 Szilárd Pálldo_force_cutsVERLET cleanup commit | commitdiff | tree | snapshot
2019-03-25 Berk HessConvert nbnxn_pairlist_set_t to class PairlistSet commit | commitdiff | tree | snapshot
2019-03-25 Artem ZhmurovRemove unused headers commit | commitdiff | tree | snapshot
2019-03-25 Mark AbrahamSupport ArrayRef of EnumerationArray commit | commitdiff | tree | snapshot
2019-03-25 M. Eric IrrgangRemove uses of std::iterator mix-in. commit | commitdiff | tree | snapshot
2019-03-25 Mark AbrahamConvert gmx dump to module commit | commitdiff | tree | snapshot
2019-03-22 Christian Blaudensityfitting - serializer for mrc header data. commit | commitdiff | tree | snapshot
2019-03-22 Paul BauerAdd simple tests for symbol table commit | commitdiff | tree | snapshot
2019-03-21 Szilárd PállReorder PBC setup in do_force_lowlevel commit | commitdiff | tree | snapshot
2019-03-20 Berk HessMove around PairSearch code commit | commitdiff | tree | snapshot
2019-03-20 Mark AbrahamClean up mdrun help description commit | commitdiff | tree | snapshot
2019-03-20 Mark AbrahamImprove mimic module commit | commitdiff | tree | snapshot
2019-03-20 Paul BauerAdd simple test to preprocess bond atom type commit | commitdiff | tree | snapshot
2019-03-20 Paul BauerAdd test for string comparison commit | commitdiff | tree | snapshot
2019-03-19 Mark AbrahamAdd support for serializing 32-bit integers commit | commitdiff | tree | snapshot
2019-03-19 Christian Blaudensityfitting - density file format (mrc) header. commit | commitdiff | tree | snapshot
2019-03-19 Paul BauerFix case insensitive string comparison commit | commitdiff | tree | snapshot
2019-03-19 Mark AbrahamFix clang warning commit | commitdiff | tree | snapshot
2019-03-19 Berk HessReduce dependencies of nbnxn_atomdata_t commit | commitdiff | tree | snapshot
2019-03-19 Mark AbrahamUpdate ElectricField module commit | commitdiff | tree | snapshot
2019-03-19 Prashanth KanduriMove initialize_lambdas(...) to state commit | commitdiff | tree | snapshot
2019-03-18 Paul BauerSimple tests for C-style string comparison commit | commitdiff | tree | snapshot
2019-03-18 Prashanth KanduriMoving do_constraints_first(...) to constr.h commit | commitdiff | tree | snapshot
2019-03-15 Berk HessChange nbnxn_search to class PairSearch commit | commitdiff | tree | snapshot
2019-03-15 Berk HessExtract DomainSetup from nbnxn_search commit | commitdiff | tree | snapshot
2019-03-14 Berk HessChange nbnxm macros to constexpr commit | commitdiff | tree | snapshot
2019-03-14 Berk HessMove functions to gridset.cpp commit | commitdiff | tree | snapshot
2019-03-14 Berk HessAdd nbnxm GridSet class commit | commitdiff | tree | snapshot
2019-03-14 Berk HessFix compilation issue commit | commitdiff | tree | snapshot
2019-03-13 Szilárd PállReorganize search-time code in do_force_cutsVERLET commit | commitdiff | tree | snapshot
2019-03-13 Szilárd PállAdd haveGpuBondedWork flag to PpForceWorkload commit | commitdiff | tree | snapshot
2019-03-13 Szilárd PállStart modularizing force workload setup commit | commitdiff | tree | snapshot
2019-03-13 Paul BauerAdd tests for preprocess atom types commit | commitdiff | tree | snapshot
2019-03-13 Paul BauerRemove custom datastructure in vsite preprocessing commit | commitdiff | tree | snapshot
2019-03-13 Paul BauerFix errors caused by automatic rebase commit | commitdiff | tree | snapshot
2019-03-13 Artem ZhmurovBasic routines to handle periodic boundary. commit | commitdiff | tree | snapshot
2019-03-13 Paul BauerRefactor t_param to InteractionType commit | commitdiff | tree | snapshot
2019-03-12 Berk HessMove nbnxm atom macros to atomdata.h commit | commitdiff | tree | snapshot
2019-03-12 Mark AbrahamFix memory leak commit | commitdiff | tree | snapshot
2019-03-08 Paul BauerRefactor preprocessing atom types. commit | commitdiff | tree | snapshot
2019-03-08 Berk HessClean up calc_verlet_buffer_size() commit | commitdiff | tree | snapshot
2019-03-08 Paul BauerMinor refactoring in vsite_parm commit | commitdiff | tree | snapshot
2019-03-07 Mark AbrahamEliminate mdlib/mdrun.h commit | commitdiff | tree | snapshot
2019-03-07 Mark AbrahamRemove ineffective code for writing more TER fields... commit | commitdiff | tree | snapshot
2019-03-07 Mark AbrahamNew tests for pdb2gmx and editconf commit | commitdiff | tree | snapshot
2019-03-06 Mark AbrahamClean up use of loop indices commit | commitdiff | tree | snapshot
2019-03-06 Berk HessClean up nbnxm bounding box functions commit | commitdiff | tree | snapshot
2019-03-06 Berk HessClean up nbnxm bounding boxes commit | commitdiff | tree | snapshot
2019-03-06 Berk HessConvert nbnxm bounding box to a struct commit | commitdiff | tree | snapshot
2019-03-06 Mark AbrahamRevert "Eliminate mdlib/mdrun.h" commit | commitdiff | tree | snapshot
2019-03-06 Mark AbrahamEliminate mdlib/mdrun.h commit | commitdiff | tree | snapshot
2019-03-06 Mark AbrahamMinor modernization in gmx_dump commit | commitdiff | tree | snapshot
2019-03-05 Mark AbrahamMake pdb2gmx tests run in Jenkins commit | commitdiff | tree | snapshot
2019-03-05 Berk HessFix post-submit warnings commit | commitdiff | tree | snapshot
2019-03-05 Berk HessMove nbnxm atomdata types to atomdata.h commit | commitdiff | tree | snapshot
2019-03-05 Berk HessTurn nbnxn_grid_t into a class commit | commitdiff | tree | snapshot
2019-03-04 Paul BauerMerge "Merge branch release-2019" commit | commitdiff | tree | snapshot
2019-03-02 Szilárd PállEncapsulate force output setup in do_force_* commit | commitdiff | tree | snapshot
2019-03-02 Mark AbrahamMerge branch release-2019 commit | commitdiff | tree | snapshot
2019-03-02 Mark AbrahamRemove defunct mdrun options commit | commitdiff | tree | snapshot
2019-03-01 Jukka MaattaMake OpenCL dummyKernel to require a input parameter commit | commitdiff | tree | snapshot
2019-03-01 Szilárd PállClarify force buffer setup code in do_force commit | commitdiff | tree | snapshot
2019-03-01 Roland SchulzImprove documentation links commit | commitdiff | tree | snapshot
2019-02-28 Berk HessUse unique_ptr in nonbonded_verlet_t commit | commitdiff | tree | snapshot
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