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alexxy/gromacs.git
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
2020-03-02 Berk HessFix too small pairlist buffer on Intel GPUs commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerRevert "Remove frozen atoms from VCM groups" commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerRemove frozen atoms from VCM groups commit | commitdiff | tree | snapshot
2020-03-02 Gilles GouaillardetRemove unused variable from nbnxm headers. commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerDefine all CPU NB kernels commit | commitdiff | tree | snapshot
2020-02-28 Jonathan VincentMoves call to choose best performaing kernels to pme_gp... commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerVersion 2019.6 commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzLoosen gmxapi stopsignaler test commit | commitdiff | tree | snapshot
2020-02-27 M. Eric IrrgangResolve a Python linting error. commit | commitdiff | tree | snapshot
2020-02-27 M. Eric IrrgangFix broken Python error check. commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzUse legacy code path for t_graph (modular simulator) commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzExtract and expose function to determine whether molecu... commit | commitdiff | tree | snapshot
2020-02-26 Pascal MerzFix constraint contribution to dhdl (modular simulator) commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállAvoid mdrun terminate due to GPU sanity check errors commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállDocument NVIDIA OpenCL broken on Volta and Turing commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállRemove outdated PME-GPU limitation in user guide commit | commitdiff | tree | snapshot
2020-02-26 Pascal MerzFix calculation of reciprocal terms in rerun commit | commitdiff | tree | snapshot
2020-02-25 Magnus LundborgFix out of sync checkpoint files in simulations sharing... commit | commitdiff | tree | snapshot
2020-02-25 Artem ZhmurovFix the RVec to float3 conversion test commit | commitdiff | tree | snapshot
2020-02-25 Szilárd PállImprove GPU update tasks assignment consistency commit | commitdiff | tree | snapshot
2020-02-25 M. Eric IrrgangRemove cruft and resolve deprecation warnings. commit | commitdiff | tree | snapshot
2020-02-25 Paul BauerAvoid integer overflow in dispersion correction commit | commitdiff | tree | snapshot
2020-02-25 Christian BlauDocument density-fit cross-correlation in .mdp options commit | commitdiff | tree | snapshot
2020-02-25 Paul BauerRevert "Expose vsite counting" commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangFix docstring bugs. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangFix sphinx-build option typo. commit | commitdiff | tree | snapshot
2020-02-24 Paul BauerFix clang-6 image template commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangLet commandline_operation accept stdin. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangMake gmxapi.version.has_feature warning more useful. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangUse subprocess.run instead of subprocess.check commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangImprove gmxapi.operation error handling. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangClarify annotation about GitLab CI Docker images. commit | commitdiff | tree | snapshot
2020-02-24 Pascal MerzUse ArrayRef in compute_globals commit | commitdiff | tree | snapshot
2020-02-23 ejjordanUse more forward declarations to removed header depende... commit | commitdiff | tree | snapshot
2020-02-23 Mark AbrahamRemoved unused PME gather functionality commit | commitdiff | tree | snapshot
2020-02-22 David van der... Fixed bug in gmx disre due to inconsistency in input. commit | commitdiff | tree | snapshot
2020-02-22 Artem ZhmurovAdd missing header and disable failing test commit | commitdiff | tree | snapshot
2020-02-21 Pascal MerzUse legacy code path for NMR restraints (modular simulator) commit | commitdiff | tree | snapshot
2020-02-21 Pascal MerzCorrect for skewed box in non-DD modular simulator commit | commitdiff | tree | snapshot
2020-02-21 Berk HessAdd fatal error when multisim runs sharing state have... commit | commitdiff | tree | snapshot
2020-02-21 M. Eric IrrgangSimplify GitLab CI Dockerfiles. commit | commitdiff | tree | snapshot
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