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alexxy/gromacs.git
2020-03-23 M. Eric IrrgangFix duplicate variables parameter. commit | commitdiff | tree | snapshot
2020-03-23 M. Eric IrrgangAdd required Infrastructure for Gitlab merges commit | commitdiff | tree | snapshot
2020-03-23 M. Eric IrrgangNormalize naming for gromacs build/testing jobs. commit | commitdiff | tree | snapshot
2020-03-23 M. Eric IrrgangRemove some unnecessary indirection in job definitions. commit | commitdiff | tree | snapshot
2020-03-23 M. Eric IrrgangConsolidate .use-clangX CI job mix-in. commit | commitdiff | tree | snapshot
2020-03-23 M. Eric IrrgangConsolidate .use-gccX CI job mix-in. commit | commitdiff | tree | snapshot
2020-03-23 Artem ZhmurovIntroduce DeviceStreamManager commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangAdopt CI job naming guidelines. commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangNormalize GitLab-CI *cache* parameter. commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangMerge environment support into global.gitlab-ci.yml commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangMove .build-template.yml definitions closer to point... commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangMerge *-test-template.yml into testing-matrix.gitlab... commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangMerge .test-runner-template.yml into testing-matrix... commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangMerge .test-script-template.yml into testing-matrix... commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangMerge .regressiontest-template.yml into archive config. commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangConsolidate documentation templates. commit | commitdiff | tree | snapshot
2020-03-22 M. Eric IrrgangReorganize release templates. commit | commitdiff | tree | snapshot
2020-03-21 Paul BauerAdd Documentation build to script commit | commitdiff | tree | snapshot
2020-03-20 Artem ZhmurovAdd OpenCL error reporting to GPU region timer commit | commitdiff | tree | snapshot
2020-03-20 Berk HessRename class Grid to BiasGrid in AWH module commit | commitdiff | tree | snapshot
2020-03-20 Artem ZhmurovSmall fixes to the DeviceStream commit | commitdiff | tree | snapshot
2020-03-19 M. Eric IrrgangRemove confusing and duplicated variables assignment. commit | commitdiff | tree | snapshot
2020-03-19 M. Eric IrrgangConsolidate global mix-ins. commit | commitdiff | tree | snapshot
2020-03-19 M. Eric Irrgang[ci skip] Remove indirection for default tags parameter. commit | commitdiff | tree | snapshot
2020-03-19 M. Eric Irrgang[ci skip] Reorganize .gitlab-ci.yml commit | commitdiff | tree | snapshot
2020-03-19 Artem ZhmurovStore DeviceInformation inside the DeviceContext class commit | commitdiff | tree | snapshot
2020-03-19 Berk HessSimplify finish_update() commit | commitdiff | tree | snapshot
2020-03-19 Berk HessRemove at_start from t_graph commit | commitdiff | tree | snapshot
2020-03-19 Paul BauerAdd script to generate CI Docker files commit | commitdiff | tree | snapshot
2020-03-19 Artem ZhmurovPass DeviceContext instead of GPU runtime data when... commit | commitdiff | tree | snapshot
2020-03-18 Berk HessRemove use of graph in do_force() commit | commitdiff | tree | snapshot
2020-03-18 Berk HessUse WholeMoleculeTransform for orires and epsilon-surface commit | commitdiff | tree | snapshot
2020-03-18 Berk HessAdd WholeMoleculeTransform class commit | commitdiff | tree | snapshot
2020-03-18 M. Eric IrrgangDocument CI variable and remove unused template. commit | commitdiff | tree | snapshot
2020-03-18 Mark AbrahamFix unused variable in PME OpenCL kernel commit | commitdiff | tree | snapshot
2020-03-18 Mark AbrahamSimplify PME GPU constants commit | commitdiff | tree | snapshot
2020-03-18 M. Eric IrrgangDisable sphinx.ext.viewcode commit | commitdiff | tree | snapshot
2020-03-18 M. Eric IrrgangAdd stub Variables documentation to GitLab CI doc. commit | commitdiff | tree | snapshot
2020-03-18 Artem ZhmurovMake some doxygen errors more clear commit | commitdiff | tree | snapshot
2020-03-17 M. Eric IrrgangRemove duplicated YAML key. commit | commitdiff | tree | snapshot
2020-03-17 Berk HessConvert t_graph to C++ commit | commitdiff | tree | snapshot
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt4 commit | commitdiff | tree | snapshot
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt3 commit | commitdiff | tree | snapshot
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt2 commit | commitdiff | tree | snapshot
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt1 commit | commitdiff | tree | snapshot
2020-03-16 M. Eric IrrgangAdd document for containerization infrastructure. commit | commitdiff | tree | snapshot
2020-03-16 M. Eric IrrgangAlphabetize list for readability. commit | commitdiff | tree | snapshot
2020-03-16 M. Eric IrrgangReformat arguments for readability. commit | commitdiff | tree | snapshot
2020-03-16 M. Eric IrrgangDefine an argparse parent parser for container image... commit | commitdiff | tree | snapshot
2020-03-16 M. Eric IrrgangBuild MPI in Dockerfile. commit | commitdiff | tree | snapshot
2020-03-15 M. Eric IrrgangMerge conf.py and conf-vars.py. commit | commitdiff | tree | snapshot
2020-03-14 Mark AbrahamMove testing code to test directory commit | commitdiff | tree | snapshot
2020-03-13 Artem ZhmurovCombine initialization routines for GPUs assigned to... commit | commitdiff | tree | snapshot
2020-03-13 Artem ZhmurovRemove stream from GPU kernel launch config commit | commitdiff | tree | snapshot
2020-03-13 Mark AbrahamRequire padded atom data for PME GPU commit | commitdiff | tree | snapshot
2020-03-13 Artem ZhmurovUse DeviceStream init(...) function to create streams commit | commitdiff | tree | snapshot
2020-03-13 Artem ZhmurovMake DeviceStream into a class commit | commitdiff | tree | snapshot
2020-03-13 Berk HessAdd tests for Ewald surface terms commit | commitdiff | tree | snapshot
2020-03-12 Gilles Gouaillardetgrompp: fix the -ref <file> option commit | commitdiff | tree | snapshot
2020-03-11 Szilárd PállReorganize dipole calculation in do_force commit | commitdiff | tree | snapshot
2020-03-11 Artem ZhmurovFix the post-submit failures commit | commitdiff | tree | snapshot
2020-03-11 Artem ZhmurovTake over management of OpenCL context from PME and... commit | commitdiff | tree | snapshot
2020-03-11 Christian BlauAmend optional documentation commit | commitdiff | tree | snapshot
2020-03-11 Berk HessAdd tests for graph commit | commitdiff | tree | snapshot
2020-03-10 Berk HessFix type in range and add tests commit | commitdiff | tree | snapshot
2020-03-10 Artem ZhmurovUse init(..) function to build DeviceContext commit | commitdiff | tree | snapshot
2020-03-09 Mark AbrahamConsolidate PME GPU spline infrastructure commit | commitdiff | tree | snapshot
2020-03-09 Paul BauerFix wrong Docker images in doc builds commit | commitdiff | tree | snapshot
2020-03-09 Artem ZhmurovMake DeviceContext into a proper class commit | commitdiff | tree | snapshot
2020-03-09 M. Eric IrrgangFree up Docker image tag namespace. commit | commitdiff | tree | snapshot
2020-03-09 M. Eric IrrgangRemove duplicated GitLab-CI jobs. commit | commitdiff | tree | snapshot
2020-03-09 M. Eric IrrgangReformat .gitlab-ci.yml commit | commitdiff | tree | snapshot
2020-03-09 M. Eric IrrgangConsolidate logic for whether to use ModularSimulator. commit | commitdiff | tree | snapshot
2020-03-07 M. Eric IrrgangManage the list of image tags in Docker build script. commit | commitdiff | tree | snapshot
2020-03-07 Berk HessMake shake work without graph commit | commitdiff | tree | snapshot
2020-03-06 Mark AbrahamSimplify compiling GPU code for tests commit | commitdiff | tree | snapshot
2020-03-06 Paul BauerFix Gitlab build issues commit | commitdiff | tree | snapshot
2020-03-05 Christian BlauAdd function calls to MdModules to sign up for notifica... commit | commitdiff | tree | snapshot
2020-03-05 Christian BlauSplit off implementation details of MdModuleNotification commit | commitdiff | tree | snapshot
2020-03-05 Artem ZhmurovFinalize renaming of bEnerVir to computeEnergyAndVirial commit | commitdiff | tree | snapshot
2020-03-05 Mark AbrahamSimplify PME step workload management commit | commitdiff | tree | snapshot
2020-03-05 Berk HessAdd InteractionDefinitions commit | commitdiff | tree | snapshot
2020-03-04 Mark AbrahamImprove TPI handling commit | commitdiff | tree | snapshot
2020-03-04 Magnus LundborgSeparate AWH parameter reading and checking commit | commitdiff | tree | snapshot
2020-03-04 Artem ZhmurovDo not count PME only rank when initializing NBNXM commit | commitdiff | tree | snapshot
2020-03-04 Paul BauerMerge "Merge branch release-2020 into master" commit | commitdiff | tree | snapshot
2020-03-04 Christian BlauSave excluded non-bonded interactions in .tpr file commit | commitdiff | tree | snapshot
2020-03-04 Christian BlauAdd classhelper macro to forbid copy, move and any... commit | commitdiff | tree | snapshot
2020-03-04 Paul BauerMerge branch release-2020 into master commit | commitdiff | tree | snapshot
2020-03-03 Artem ZhmurovMove the PmePPCommGpu initialization from forcerec... commit | commitdiff | tree | snapshot
2020-03-03 Paul BauerPrepare for 2020.2 commit | commitdiff | tree | snapshot
2020-03-03 Paul BauerVersion 2020.1 commit | commitdiff | tree | snapshot
2020-03-03 Paul BauerAlways hash files when building from release tarball commit | commitdiff | tree | snapshot
2020-03-03 Alan GrayAllow PME coordinate send before H2D coordinate transfer commit | commitdiff | tree | snapshot
2020-03-03 Magnus LundborgStore dHdL for all neighbor lambdas commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerAdd Cuda build to gitlab CI commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix center of mass motion removal with frozen atoms commit | commitdiff | tree | snapshot
2020-03-02 Artem ZhmurovUpdate the message on whether update and constraints... commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix grompp unbound atom check commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix nrdf with partial COMM removal commit | commitdiff | tree | snapshot
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