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alexxy/gromacs.git
2019-09-24 Paul BauerMerge branch release-2019 into master commit | commitdiff | tree | snapshot
2019-09-22 Christoph Junghansworkaround for rhel bug #1749463, cmake bug #18349 commit | commitdiff | tree | snapshot
2019-09-22 Christian BlauAdd cross-correlation as density simlarity measure commit | commitdiff | tree | snapshot
2019-09-22 Paul BauerRemove update flag again commit | commitdiff | tree | snapshot
2019-09-22 Berk HessRemove cgs_gl from gmx_domdec_comm_t commit | commitdiff | tree | snapshot
2019-09-22 Artem ZhmurovDisable GPU update/constraints when neither PME nor... commit | commitdiff | tree | snapshot
2019-09-21 Berk HessFix incorrect shift forces for CMAP commit | commitdiff | tree | snapshot
2019-09-20 Pascal MerzFix restarts in modular simulator commit | commitdiff | tree | snapshot
2019-09-20 Pascal MerzFix domdec for md-vv modular simulator commit | commitdiff | tree | snapshot
2019-09-20 Berk HessFix DD 1 pulse checks without DLB commit | commitdiff | tree | snapshot
2019-09-20 Mark AbrahamRefactor to create a GpuTaskAssignments object commit | commitdiff | tree | snapshot
2019-09-20 Pascal MerzRun simulator equivalence tests in double precision... commit | commitdiff | tree | snapshot
2019-09-19 Berk HessRemove bLocalCG from DD code commit | commitdiff | tree | snapshot
2019-09-19 Berk HessRemove obsolete make_exclusions_zone_cg() commit | commitdiff | tree | snapshot
2019-09-19 Christian BlauCheck input record also in tests commit | commitdiff | tree | snapshot
2019-09-19 Mark AbrahamUse GPU halo exchange only when compatible DD is available commit | commitdiff | tree | snapshot
2019-09-19 Berk HessRemove charge group data from t_forcerec commit | commitdiff | tree | snapshot
2019-09-19 Mark AbrahamFurther improve getDDGridSetup commit | commitdiff | tree | snapshot
2019-09-19 Paul BauerAdd basic interface to run update on GPU commit | commitdiff | tree | snapshot
2019-09-19 ejjordanRemove or update comments containing 'group scheme' commit | commitdiff | tree | snapshot
2019-09-19 Berk HessAdd haveFreeEnergyWork to DomainLifetimeWorkload flags commit | commitdiff | tree | snapshot
2019-09-19 Paul BauerSplit up do_tpx_body functions commit | commitdiff | tree | snapshot
2019-09-19 Kevin BoydRemove note about cutoff-scheme from mdrun docs commit | commitdiff | tree | snapshot
2019-09-19 Christian BlauConsistently change densityfitting spreading weight... commit | commitdiff | tree | snapshot
2019-09-18 Berk HessAdded free-energy kernel performance note commit | commitdiff | tree | snapshot
2019-09-18 Berk HessFix incorrect DD ndim assertion commit | commitdiff | tree | snapshot
2019-09-18 Pascal Merzv-rescale thermostat for modular simulator commit | commitdiff | tree | snapshot
2019-09-18 Paul BauerRead TPR file body in buffer commit | commitdiff | tree | snapshot
2019-09-18 Szilárd PállSet up workload data structures commit | commitdiff | tree | snapshot
2019-09-18 Alan GrayGPU Force Halo Exchange commit | commitdiff | tree | snapshot
2019-09-18 Paul BauerFix MSVC warning commit | commitdiff | tree | snapshot
2019-09-18 Christian BlauAdd mdp option documentation for density fitting. commit | commitdiff | tree | snapshot
2019-09-17 Pascal MerzMinor tweaks to sum_dhdl and setCurrentLambdasLocal commit | commitdiff | tree | snapshot
2019-09-17 Pascal MerzFix position pinning for modular simulator commit | commitdiff | tree | snapshot
2019-09-17 Berk HessRemove spurious newline from log file commit | commitdiff | tree | snapshot
2019-09-17 Paul BauerAdd deprecation note for 32 bit commit | commitdiff | tree | snapshot
2019-09-17 Berk HessFix todos for update groups commit | commitdiff | tree | snapshot
2019-09-17 Pascal MerzFix modular simulator MPI bugs commit | commitdiff | tree | snapshot
2019-09-17 Pascal MerzMake modular simulator the default code path for md... commit | commitdiff | tree | snapshot
2019-09-17 Pascal MerzFix force element commit | commitdiff | tree | snapshot
2019-09-17 Pascal MerzEnable checkpointing for modular simulator commit | commitdiff | tree | snapshot
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
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