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alexxy/gromacs.git
2019-09-16 Berk HessRemove obsolete mdp option ns-type commit | commitdiff | tree | snapshot
2019-09-16 ejjordanAdd some cool quotes commit | commitdiff | tree | snapshot
2019-09-16 Paul BauerFormatting fixes for reference manual commit | commitdiff | tree | snapshot
2019-09-16 M. Eric IrrgangAdd gmxapi release notes. commit | commitdiff | tree | snapshot
2019-09-16 Szilárd PállRefactor GPU buf ops-related launches in do_force() commit | commitdiff | tree | snapshot
2019-09-16 Alan GrayGPU halo exchange commit | commitdiff | tree | snapshot
2019-09-16 Berk HessAdd virtual site type 2FD commit | commitdiff | tree | snapshot
2019-09-16 Mark AbrahamAvoid short-range GPU operations with no work commit | commitdiff | tree | snapshot
2019-09-16 Berk HessRemove cut-off schemes from manual commit | commitdiff | tree | snapshot
2019-09-16 Szilárd PállEliminate unnecessary GPU stream dependency call commit | commitdiff | tree | snapshot
2019-09-16 Berk HessAdd option request 1D DD with 1 pulse commit | commitdiff | tree | snapshot
2019-09-16 Kevin BoydRemove group scheme from deprecated release notes commit | commitdiff | tree | snapshot
2019-09-15 Pascal MerzIntroduce the modular simulator commit | commitdiff | tree | snapshot
2019-09-15 M. Eric IrrgangImport gmxapi docs to main GROMACS docs directory. commit | commitdiff | tree | snapshot
2019-09-15 Peter KassonPatch gmxapi for Python 3.7 commit | commitdiff | tree | snapshot
2019-09-13 Erik LindahlAdd rounding correction to unsafe simd exp tests too commit | commitdiff | tree | snapshot
2019-09-13 Erik LindahlFix clang tidy warnings in SIMD code commit | commitdiff | tree | snapshot
2019-09-13 Berk HessFix nonbonded-bench compilation issue commit | commitdiff | tree | snapshot
2019-09-13 Paul BauerFix nightly failures commit | commitdiff | tree | snapshot
2019-09-13 Paul BauerAdd list of unsupported functions in 2020 commit | commitdiff | tree | snapshot
2019-09-13 Berk HessAdd nbnxm kernel benchmark tool commit | commitdiff | tree | snapshot
2019-09-13 Christoph Junghanscmake: add option to install legacy headers commit | commitdiff | tree | snapshot
2019-09-13 M. Eric IrrgangNormalize usage of GMXTOOLCHAINDIR in gmxapi setup.py commit | commitdiff | tree | snapshot
2019-09-13 M. Eric IrrgangDo not use gromacs-toolchain in darwin gmxapi builds. commit | commitdiff | tree | snapshot
2019-09-13 M. Eric IrrgangUpdate gmxapi setup.py commit | commitdiff | tree | snapshot
2019-09-13 Szilárd PállFix GPU X buffer ops with empty domain commit | commitdiff | tree | snapshot
2019-09-12 Berk HessUpdated mdp documentation for group scheme removal commit | commitdiff | tree | snapshot
2019-09-12 Christian BlauManual entry for density guided simulations commit | commitdiff | tree | snapshot
2019-09-12 Mark AbrahamDisable report-methods end-to-end test commit | commitdiff | tree | snapshot
2019-09-12 Szilárd PállReorganize on-GPU PME force reduction flag handling commit | commitdiff | tree | snapshot
2019-09-12 Artem ZhmurovChange PaddedVector to PaddedHostVector for force CPU... commit | commitdiff | tree | snapshot
2019-09-12 Christian BlauAdd release note for density fitting. commit | commitdiff | tree | snapshot
2019-09-12 Erik LindahlAdjust test range and fix singleaccuracy tests commit | commitdiff | tree | snapshot
2019-09-12 Pascal MerzUpdate modular simulator tests commit | commitdiff | tree | snapshot
2019-09-12 Berk HessFix master not compiling commit | commitdiff | tree | snapshot
2019-09-12 Berk HessEnable TPI with the Verlet cut-off scheme commit | commitdiff | tree | snapshot
2019-09-12 Erik LindahlAdded SIMD cbrt and invcbrt functions commit | commitdiff | tree | snapshot
2019-09-12 Erik LindahlAdded SIMD log2 and pow math functions commit | commitdiff | tree | snapshot
2019-09-12 Erik LindahlUpdate SIMD math tests and improve accuracy commit | commitdiff | tree | snapshot
2019-09-11 Mark AbrahamMake gmx_multisim_t a C++ object commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerRemove -sub option from trjconv commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovFix for the post-submit failure commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovDecouple GPU force buffer management from buffer ops... commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerAdd missing gmxapi requirements commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangUse GROMACS CMake toolchain file for gmxapi Python... commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerBasic toolchain to facilitate GMXAPI build commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovDecouple coordinates buffer management from buffer... commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovReorganize PME code: commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangAdd gmxapi.modify_input operation. commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangProvide a gmxapi.read_tpr operation. commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangUpdate gmxapi.simulation.context details. commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangAllow gmxapi.mdrun to properly dispatch simulation... commit | commitdiff | tree | snapshot
2019-09-11 Christian BlauAdd comments to grompp generated .mdp output for densit... commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangUpdate gmxapi Python package infrastructure for new... commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangNormalize some testing resources for the Python packages. commit | commitdiff | tree | snapshot
2019-09-11 Christian BlauEnd to end test for density fitting commit | commitdiff | tree | snapshot
2019-09-11 Christian BlauDensityfitting write int64_t indices instead of gmx... commit | commitdiff | tree | snapshot
2019-09-11 Mark AbrahamFix multi-sim restart handling in corner cases commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerDisable false positive warning in ICC and MSVC commit | commitdiff | tree | snapshot
2019-09-11 Magnus LundborgTidy up the FE kernel commit | commitdiff | tree | snapshot
2019-09-11 Szilárd PállFix gpucomm matrix commit | commitdiff | tree | snapshot
2019-09-10 Mark AbrahamAvoid warning in no-mpi build commit | commitdiff | tree | snapshot
2019-09-10 Artem ZhmurovMaking DeviceBuffer availible in non-GPU builds commit | commitdiff | tree | snapshot
2019-09-10 Paul BauerAdd indication on how to enable ImageMagick convert commit | commitdiff | tree | snapshot
2019-09-10 Paul BauerFix nightly build commit | commitdiff | tree | snapshot
2019-09-10 Paul BauerAdd method to extract clusters from trajectory commit | commitdiff | tree | snapshot
2019-09-10 M. Eric IrrgangFix parameter key look-up in gmxapi TPR reader. commit | commitdiff | tree | snapshot
2019-09-10 M. Eric IrrgangMake gmxcli pytest fixture more robust. commit | commitdiff | tree | snapshot
2019-09-10 Magnus LundborgMore templating of gmx_nb_free_energy_kernel() commit | commitdiff | tree | snapshot
2019-09-10 Szilárd PállEliminate raw force flags in do_force_lowlevel() commit | commitdiff | tree | snapshot
2019-09-10 Mark AbrahamUse more RAII semantics with t_commrec commit | commitdiff | tree | snapshot
2019-09-10 Christian BlauUse the current mass instead of massA in density fittin... commit | commitdiff | tree | snapshot
2019-09-10 Christian BlauAccount for reference density origin shift in pbc corre... commit | commitdiff | tree | snapshot
2019-09-10 Szilárd PállUse thread-MPI in the gpucomm matrix commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzCompositeSimulatorElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzCoordinate Propagators commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzStatePropagatorData: Introduced const box accessor... commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzAdd trivial const qualifiers to shellfc and EnergyOutput commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzConstraint element for the modular simulator commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállAssert the types of OpenCL kernels arguments commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállPass gmx::ForceFlags to CPU nbnxm dispatch code commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállPass the new gmx::ForceFlags to the nbnxm module commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRemove incorrect check with rf-zero commit | commitdiff | tree | snapshot
2019-09-09 Pascal MerzDomain decomposition and PME load balancing for modular... commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauRelative entropy as density similarity measure commit | commitdiff | tree | snapshot
2019-09-09 Paul BauerAdd gmx convert-trj commit | commitdiff | tree | snapshot
2019-09-09 Berk HessExtract Cartesian data from DDRankSetup commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRename DDSetup to DDGridSetup commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauAdd option to normalize densities prior to density... commit | commitdiff | tree | snapshot
2019-09-09 Berk HessClean up PME rank variables commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauAdding every N-steps option to densityfitting commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRefactor init_domain_decomposition() commit | commitdiff | tree | snapshot
2019-09-07 Pascal MerzMake pme_loadbal_do() independent of t_state commit | commitdiff | tree | snapshot
2019-09-07 Pascal MerzForceElement and ShellFCElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-06 Christian BlauAdding energy output field for density fitting commit | commitdiff | tree | snapshot
2019-09-06 Pascal MerzComputeGlobalsElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-06 Mark AbrahamClean up commrec uniformly commit | commitdiff | tree | snapshot
2019-09-06 Szilárd PállAdd gpuupdate and gpucomm OnDemand tokens commit | commitdiff | tree | snapshot
2019-09-06 Christian BlauPeriodic boundary correction for density fitting commit | commitdiff | tree | snapshot
2019-09-06 Berk HessExtract getting of DDRankSetup commit | commitdiff | tree | snapshot
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