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alexxy/gromacs.git
2018-10-26 Mark AbrahamMerge "Merge branch release-2018 into release-2019... commit | commitdiff | tree | snapshot
2018-10-26 Mark AbrahamMerge branch release-2018 into release-2019 commit | commitdiff | tree | snapshot
2018-10-26 Paul BauerFix link formatting in developer manual commit | commitdiff | tree | snapshot
2018-10-26 Berk HessAdd missing mass term to deltaH commit | commitdiff | tree | snapshot
2018-10-26 Paul BauerUpdate user documentation overview commit | commitdiff | tree | snapshot
2018-10-25 Mark AbrahamIntroduce ArrayRefWithPadding commit | commitdiff | tree | snapshot
2018-10-25 Paul BauerChange doc build without image conversion commit | commitdiff | tree | snapshot
2018-10-24 Paul BauerUpdate QM gaussian interface commit | commitdiff | tree | snapshot
2018-10-24 Paul BauerFix MPI w/o MPI_IN_PLACE commit | commitdiff | tree | snapshot
2018-10-23 Berk HessAdd missing constraint term to deltaH commit | commitdiff | tree | snapshot
2018-10-23 Joe JordanProperly attribute work and use correct dates for binar... commit | commitdiff | tree | snapshot
2018-10-22 Paul BauerPrepare for beta 2 commit | commitdiff | tree | snapshot
2018-10-22 Paul BauerGROMACS 2019 first beta release commit | commitdiff | tree | snapshot
2018-10-21 Berk HessFix mdrun start/end time print commit | commitdiff | tree | snapshot
2018-10-19 M. Eric IrrgangDocumentation bug in gmxapi/context.h commit | commitdiff | tree | snapshot
2018-10-18 Paul BauerRemove unused files in docs/manual commit | commitdiff | tree | snapshot
2018-10-18 Paul BauerFix segmentation fault in gmx helix commit | commitdiff | tree | snapshot
2018-10-18 Berk HessAdd env.var. to disable update groups commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamEliminated t_ifunc from t_interaction_function commit | commitdiff | tree | snapshot
2018-10-16 Magnus LundborgMove gmx_ffparams_t to forcefieldparameters commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamTask assignment for bonded interactions on CUDA GPUs commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamFix compiler issues commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamRemoved support for NVIDIA CC 2.x devices (codename... commit | commitdiff | tree | snapshot
2018-10-15 Mark AbrahamImprove robustness of end-to-end testing commit | commitdiff | tree | snapshot
2018-10-15 M. Eric IrrgangRelease notes for restraint module and gmxapi. commit | commitdiff | tree | snapshot
2018-10-15 Mark AbrahamCreate ExclusionBlocks commit | commitdiff | tree | snapshot
2018-10-15 Mark AbrahamDe-duplicating mdrun setup commit | commitdiff | tree | snapshot
2018-10-15 Magnus LundborgEnable output of average pull force and positions. commit | commitdiff | tree | snapshot
2018-10-15 M. Eric IrrgangIgnore pyenv config file. commit | commitdiff | tree | snapshot
2018-10-15 M. Eric IrrgangPreparation for de-duplicating mdrun setup commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangAdd some "to do"s for MDModules and Impl. commit | commitdiff | tree | snapshot
2018-10-14 Mark AbrahamFix compiler warnings commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangResolve some linter warnings. commit | commitdiff | tree | snapshot
2018-10-14 Szilárd PállFix more clang-6 warnings in CUDA code commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangTest signaling facility through session resources. commit | commitdiff | tree | snapshot
2018-10-14 Szilárd PállModernize OpenCL memory allocation flags commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangClean up gmxapi testsupport output. commit | commitdiff | tree | snapshot
2018-10-14 M. Eric Irrganggmxapi::UsageError commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangAllow API access to simulation signals. commit | commitdiff | tree | snapshot
2018-10-13 Aleksei IupinovAdd and enable PME OpenCL commit | commitdiff | tree | snapshot
2018-10-13 Mark AbrahamQuiet compiler warnings commit | commitdiff | tree | snapshot
2018-10-13 Viacheslav... Updated name of intemolecular exclusions function commit | commitdiff | tree | snapshot
2018-10-13 Mark AbrahamDeprecate various functionality in GROMACS 2019 commit | commitdiff | tree | snapshot
2018-10-12 M. Eric IrrgangAdd gmxapi session resources. commit | commitdiff | tree | snapshot
2018-10-12 M. Eric IrrgangEnable restraints facilities. commit | commitdiff | tree | snapshot
2018-10-12 M. Eric IrrgangAdd API for adding MDModules / Restraints. commit | commitdiff | tree | snapshot
2018-10-12 Berk HessImplement assigning bondeds to the GPU commit | commitdiff | tree | snapshot
2018-10-12 M. Eric IrrgangInitialize force vector in PotentialPointData constructor. commit | commitdiff | tree | snapshot
2018-10-12 M. Eric IrrgangAdd restraints framework. commit | commitdiff | tree | snapshot
2018-10-12 Viacheslav... Implemented QM/MM workflow inside core GROMACS commit | commitdiff | tree | snapshot
2018-10-12 Mark AbrahamExclude gmxapi source files from include sorting commit | commitdiff | tree | snapshot
2018-10-11 David van der... Reinstated quasiharmonic entropy calculation in gmx... commit | commitdiff | tree | snapshot
2018-10-11 M. Eric IrrgangAdd gmxapi::Workflow. commit | commitdiff | tree | snapshot
2018-10-11 M. Eric IrrgangAdd gmxapi::Session. commit | commitdiff | tree | snapshot
2018-10-11 Mark AbrahamFix PaddedVector issues commit | commitdiff | tree | snapshot
2018-10-11 Mark AbrahamOpen mdrun log file only once commit | commitdiff | tree | snapshot
2018-10-11 Paul BauerAdd short security notice commit | commitdiff | tree | snapshot
2018-10-10 Paul BauerInclude doi strings from zenodo during release commit | commitdiff | tree | snapshot
2018-10-10 Paul BauerWrong name for report-methods tool commit | commitdiff | tree | snapshot
2018-10-10 M. Eric Irrganggmxapi expects position independent code. commit | commitdiff | tree | snapshot
2018-10-10 Berk HessMove pull output functions to output.cpp commit | commitdiff | tree | snapshot
2018-10-10 Szilárd PállSwap custom OpenCL memset kernel for clEnqueueFillBuffer commit | commitdiff | tree | snapshot
2018-10-10 Berk HessMinor refactoring in bonded threading commit | commitdiff | tree | snapshot
2018-10-09 Szilárd PállUpdate regressiontest ref to download commit | commitdiff | tree | snapshot
2018-10-09 Viacheslav... Implemented changes to preprocessor to work with MiMiC... commit | commitdiff | tree | snapshot
2018-10-09 Mark AbrahamFix DomdecOptions default commit | commitdiff | tree | snapshot
2018-10-09 Roland SchulzFix MSAN errors commit | commitdiff | tree | snapshot
2018-10-09 Berk HessFix compiler warning commit | commitdiff | tree | snapshot
2018-10-08 Berk HessEnable update groups commit | commitdiff | tree | snapshot
2018-10-08 Szilárd PállTweak FindFFTW API checks commit | commitdiff | tree | snapshot
2018-10-08 Szilárd PállFix clang-6 warnings commit | commitdiff | tree | snapshot
2018-10-08 Roland SchulzOCL: Add const to function arguments commit | commitdiff | tree | snapshot
2018-10-08 Roland SchulzAdd OCL kernel target commit | commitdiff | tree | snapshot
2018-10-08 Mark AbrahamDisable FPE explicitly for TPI force calculation commit | commitdiff | tree | snapshot
2018-10-08 Szilárd PállReplace some NULL with nullptr in CUDA code commit | commitdiff | tree | snapshot
2018-10-08 Roland SchulzFix OCL compiler warnings commit | commitdiff | tree | snapshot
2018-10-08 Roland SchulzRemove majority of OCL command line constants commit | commitdiff | tree | snapshot
2018-10-08 Mark AbrahamImplement PaddedVector commit | commitdiff | tree | snapshot
2018-10-08 Paul BauerWorkaround for ICC postsubmit bug commit | commitdiff | tree | snapshot
2018-10-08 Mark AbrahamMore updates to test matrix commit | commitdiff | tree | snapshot
2018-10-08 Mark AbrahamFix make test commit | commitdiff | tree | snapshot
2018-10-07 Szilárd PállUse new GPU slave for AMD OpenCL verify runs commit | commitdiff | tree | snapshot
2018-10-07 Mark AbrahamTest with gcc 8 and cuda 10 commit | commitdiff | tree | snapshot
2018-10-05 Mark AbrahamCheck log and other files differently during appending... commit | commitdiff | tree | snapshot
2018-10-05 Berk HessAdd update groups to DD atom displacement commit | commitdiff | tree | snapshot
2018-10-05 Mark AbrahamChange to test TSAN with clang and libomp commit | commitdiff | tree | snapshot
2018-10-05 Roland SchulzFix multiple bugs detected on Windows commit | commitdiff | tree | snapshot
2018-10-05 Roland SchulzOCL: Make variables const commit | commitdiff | tree | snapshot
2018-10-05 M. Eric IrrgangAdd gmxapi::System. commit | commitdiff | tree | snapshot
2018-10-05 Szilárd PállUpdate test matrices with new GPU specifiers commit | commitdiff | tree | snapshot
2018-10-04 Roland SchulzUse subgroup for warp_any and CJ4 prefetch commit | commitdiff | tree | snapshot
2018-10-04 Berk HessMake AVX2 pass TSAN commit | commitdiff | tree | snapshot
2018-10-04 Mark AbrahamReplace CUDA call deprecated in CUDA 10 commit | commitdiff | tree | snapshot
2018-10-04 Mark AbrahamExtract helper functions for preparing for appending commit | commitdiff | tree | snapshot
2018-10-04 Mark AbrahamSimplify EM usage of mdebin commit | commitdiff | tree | snapshot
2018-10-04 Berk HessAdd note to avoid constraints=all-bonds commit | commitdiff | tree | snapshot
2018-10-03 Mark AbrahamUse fast returns in md5 computation commit | commitdiff | tree | snapshot
2018-10-03 Paul BauerChange acceptable precision in minimizer test commit | commitdiff | tree | snapshot
2018-10-03 Magnus LundborgAllow using COM of previous step as PBC reference commit | commitdiff | tree | snapshot
2018-10-03 Mark AbrahamAdd end-to-end tests of energy minimization commit | commitdiff | tree | snapshot
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