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alexxy/gromacs.git
2019-05-10 Alan GrayPosition buffer ops in CUDA commit | commitdiff | tree | snapshot
2019-05-10 Paul BauerRemove more manual memory management commit | commitdiff | tree | snapshot
2019-05-09 M. Eric IrrgangMore Python testing infrastructure for gmxapi. commit | commitdiff | tree | snapshot
2019-05-09 M. Eric IrrgangAdd gmxapi._logging submodule. commit | commitdiff | tree | snapshot
2019-05-09 M. Eric IrrgangUpdate I/O handling in gmxapi.commandline. commit | commitdiff | tree | snapshot
2019-05-09 M. Eric IrrgangExpand gmxapi.operation tools to support the data flow... commit | commitdiff | tree | snapshot
2019-05-09 M. Eric IrrgangFix formatting and typos. commit | commitdiff | tree | snapshot
2019-05-09 M. Eric IrrgangSupport basic command line wrapper in gmxapi commit | commitdiff | tree | snapshot
2019-05-08 Mark AbrahamProvide hook for forks of GROMACS to describe themselves commit | commitdiff | tree | snapshot
2019-05-07 Mark AbrahamProvide better help for using libc++ commit | commitdiff | tree | snapshot
2019-05-06 Artem ZhmurovFixing minor memory issues in MDLib commit | commitdiff | tree | snapshot
2019-05-06 Mark AbrahamImprove how mdrun -noappend names output files commit | commitdiff | tree | snapshot
2019-05-04 Berk HessRemove PME exclusion correction commit | commitdiff | tree | snapshot
2019-05-03 Mark AbrahamMore tests for how mdrun -cpi restarts handle files commit | commitdiff | tree | snapshot
2019-05-03 Paul BauerAdd outputadapters (2/3) commit | commitdiff | tree | snapshot
2019-05-03 Paul BauerReplace t_grps with std::vector commit | commitdiff | tree | snapshot
2019-05-03 Berk HessConvert manage_threading_t and gmx_enerdata_t to C++ commit | commitdiff | tree | snapshot
2019-05-02 Paul BauerAdd outputadapters (1/3) commit | commitdiff | tree | snapshot
2019-05-02 M. Eric IrrgangInfrastructure updates for dependent changes. commit | commitdiff | tree | snapshot
2019-05-02 Artem ZhmurovUse test with parameters for EnergyOutput commit | commitdiff | tree | snapshot
2019-05-02 Paul BauerAdd builder for TrajectoryFileWriter commit | commitdiff | tree | snapshot
2019-05-02 Berk HessChange nbnxm FEP pointer to unique_ptr commit | commitdiff | tree | snapshot
2019-05-02 Mark AbrahamEnhance path search functions commit | commitdiff | tree | snapshot
2019-04-30 Artem ZhmurovCUDA version of SETTLE algorithm with basic tests commit | commitdiff | tree | snapshot
2019-04-30 Mark AbrahamTest the output of "gmx mdrun help" commit | commitdiff | tree | snapshot
2019-04-30 Berk HessAdd con/destructor for t_forcetable commit | commitdiff | tree | snapshot
2019-04-30 Berk HessConvert DispersionCorrection to a class commit | commitdiff | tree | snapshot
2019-04-29 Artem ZhmurovFix for the CUDA version of LINCS commit | commitdiff | tree | snapshot
2019-04-28 Artem ZhmurovCUDA version of LINCS constraints. commit | commitdiff | tree | snapshot
2019-04-27 Christian Blaumrc density map reading/writing commit | commitdiff | tree | snapshot
2019-04-27 Christian BlauThree dimensional coordiante transformation. commit | commitdiff | tree | snapshot
2019-04-26 Paul BauerAdd C++ coordinate file writing method. commit | commitdiff | tree | snapshot
2019-04-25 Szilárd PállFix clang warning about NULL use commit | commitdiff | tree | snapshot
2019-04-25 Szilárd PállAvoid using AtomLocality::Count as a valid value commit | commitdiff | tree | snapshot
2019-04-25 Christian Blaudensity fitting forces commit | commitdiff | tree | snapshot
2019-04-25 Artem ZhmurovImprovements for energy output test. commit | commitdiff | tree | snapshot
2019-04-25 Paul BauerAdd Interface to change coordinate file info commit | commitdiff | tree | snapshot
2019-04-25 Mark AbrahamUpdate style guide about class enums commit | commitdiff | tree | snapshot
2019-04-24 Szilárd PállFix CUDA fallback shmem gather reduction commit | commitdiff | tree | snapshot
2019-04-23 Mark AbrahamClarify pushing of interaction types commit | commitdiff | tree | snapshot
2019-04-23 Mark AbrahamUpdated clang -Weverything checks to clang-7 commit | commitdiff | tree | snapshot
2019-04-22 Christian BlauThree dimensional gauss transform commit | commitdiff | tree | snapshot
2019-04-22 Christian BlauOne dimensional Gaussian function on lattice. commit | commitdiff | tree | snapshot
2019-04-18 Berk HessRemove nbnxm kernel type from pairlist generation commit | commitdiff | tree | snapshot
2019-04-18 Berk HessRemove charge groups from domdec and localtop commit | commitdiff | tree | snapshot
2019-04-18 Szilárd PállFix warnings & consolidate declarations commit | commitdiff | tree | snapshot
2019-04-18 Mark AbrahamCreate gmx::compat::optional commit | commitdiff | tree | snapshot
2019-04-18 Mark AbrahamMove pull work struct out of inputrec commit | commitdiff | tree | snapshot
2019-04-18 Mark AbrahamImprove swapcoords session lifetime management commit | commitdiff | tree | snapshot
2019-04-18 Paul BauerUpdate clang-tidy to check for dangling references commit | commitdiff | tree | snapshot
2019-04-18 Berk HessFix pdb-related issues commit | commitdiff | tree | snapshot
2019-04-17 Berk HessRemove group scheme search code commit | commitdiff | tree | snapshot
2019-04-17 Berk HessSimplify vsite PBC handling commit | commitdiff | tree | snapshot
2019-04-17 Prashanth KanduriMove shellfc code to the mdrun module commit | commitdiff | tree | snapshot
2019-04-17 Paul BauerEnable printing of known issues in commandline commit | commitdiff | tree | snapshot
2019-04-17 Paul BauerCreate gmx::compat::string_view commit | commitdiff | tree | snapshot
2019-04-17 Mark AbrahamFix post-submit commit | commitdiff | tree | snapshot
2019-04-17 Berk HessReduce nbnxm CPU kernel arguments commit | commitdiff | tree | snapshot
2019-04-17 Berk HessSimplify nbnxm shift force handling commit | commitdiff | tree | snapshot
2019-04-16 Szilárd PállMove functions operating on enerdata out of force.cpp commit | commitdiff | tree | snapshot
2019-04-16 Berk HessSimplify nbnxm buffer clearing commit | commitdiff | tree | snapshot
2019-04-16 Berk HessRemove RF_excl_correction() commit | commitdiff | tree | snapshot
2019-04-16 Szilárd PállRemove "coarse load balancing vars" from forcerec commit | commitdiff | tree | snapshot
2019-04-16 Paul BauerRefactor t_pindex commit | commitdiff | tree | snapshot
2019-04-16 Szilárd PállGroup scheme related cleanup commit | commitdiff | tree | snapshot
2019-04-16 Mark AbrahamRemoved mdrun -gcom commit | commitdiff | tree | snapshot
2019-04-16 Szilárd PállRemove Group scheme neighbor search wrapper commit | commitdiff | tree | snapshot
2019-04-16 Artem ZhmurovFix for the memory access error in constraints test. commit | commitdiff | tree | snapshot
2019-04-16 ejjordanDie with helpful note in case of incorrect input to... commit | commitdiff | tree | snapshot
2019-04-15 ejjordanfix formatting of editconf note commit | commitdiff | tree | snapshot
2019-04-10 Mark AbrahamStart making IMD and swap model IMDModule commit | commitdiff | tree | snapshot
2019-04-10 M. Eric IrrgangAdd GROMACS library dependency to gmxapi package. commit | commitdiff | tree | snapshot
2019-04-10 M. Eric IrrgangUse pybind11 to make a minimal C++ Python extension. commit | commitdiff | tree | snapshot
2019-04-10 Mark AbrahamReuse rvecs_differ in InteractiveMD module commit | commitdiff | tree | snapshot
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
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