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# Project Tracker Status Priority Subject Assignee Updated Target version
2983 GROMACS Task New Normal better suited data-types for bonded GPU kernels 07/11/2019 04:32 PM
3032 GROMACS Feature New Normal Clean up dev-manual structure 07/11/2019 11:48 AM GROMACS - 2020
3030 GROMACS Feature New Normal RST style guidelines 07/09/2019 03:38 PM
2949 GROMACS Bug New Normal cmake fails when building mdrun only 07/08/2019 10:04 AM
2615 GROMACS Feature Accepted Normal Switch to Python3 07/05/2019 02:57 PM GROMACS - 2020
2912 GROMACS Task Resolved Normal C++ extension module for Python bindings Eric Irrgang 07/05/2019 09:00 AM
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
2762 GROMACS Bug Blocked, need info Normal incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads 07/01/2019 11:26 PM
2034 GROMACS Feature New Normal Unit tests for bonded forces David van der Spoel 06/29/2019 10:22 AM GROMACS - future
3014 GROMACS Task New Normal gmxapi example Python scripts 06/28/2019 11:07 AM GROMACS - 2020
3008 GROMACS Task New Normal verify block size choice of CUDA bonded kernel 06/26/2019 08:38 PM GROMACS - 2020
3005 GROMACS Task New Normal Move logging in gmx preprocess to MDLogger 06/26/2019 10:01 AM
3004 GROMACS Task New Normal Move trajectory analysis logging to MDLogger 06/26/2019 09:59 AM
3003 GROMACS Task New Normal implement heuristic fallback to CPU when there is too little work for GPU offload 06/25/2019 04:10 PM
3002 GROMACS Task New Normal consider splitting bonded work into local/nonlocal 06/25/2019 04:06 PM
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 06/25/2019 04:03 PM GROMACS - 2020
3000 GROMACS Bug New Normal CMake "webpage" target does not fail when it should 06/25/2019 02:43 PM
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 06/24/2019 03:07 PM GROMACS - 2020
2996 GROMACS Feature New Normal gmxapi execution model Eric Irrgang 06/24/2019 02:16 PM GROMACS - 2020
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 06/24/2019 01:53 PM GROMACS - 2020
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 06/20/2019 02:14 PM GROMACS - 2020
2984 GROMACS Feature New Normal More Extensive Selections Examples Dallas Warren 06/18/2019 11:50 PM
2981 GROMACS Bug New Normal segfault in opencl build 06/18/2019 03:30 AM
2980 GROMACS Bug New Normal taskassignment fails with unit tests when GPUs and custom number of ranks is used 06/17/2019 05:28 PM
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2978 GROMACS Bug New Normal Some suggestions about the gmx current tool 06/13/2019 12:41 PM
2977 GROMACS Feature New Normal print DD load balancing improvement 06/13/2019 10:56 AM
2975 GROMACS Feature New Normal LJ PME calculations on GPUs 06/12/2019 01:17 PM
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
2516 GROMACS Task New Low Support PME OpenCL execution width < 16 Aleksei Iupinov 06/05/2019 05:32 PM
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 06/05/2019 05:32 PM GROMACS - 2020
2954 GROMACS Bug New Normal genion changes residue numbering 05/26/2019 12:08 AM
2943 GROMACS Task New Normal Rename Integrator Pascal Merz 05/23/2019 08:04 PM GROMACS - 2020
2957 GROMACS Feature New Normal add support for the Hygon Dhyana architecture 05/21/2019 01:00 PM GROMACS - 2020
2948 GROMACS Bug New Normal SIMD support detected as none on AMD R5 2500U 05/21/2019 12:58 PM
2945 GROMACS Task New Normal Give MdModules access to simulation resources (e.g. atom selection manager or communication infrastructure) Christian Blau 05/19/2019 01:26 PM GROMACS - 2020
2956 GROMACS Feature New Normal SAXS resolution 05/17/2019 09:58 AM
2936 GROMACS Task New Normal introduce check that CPU-GPU transfers are made between arrays of compatible types 05/13/2019 09:23 AM GROMACS - 2020
2596 GROMACS Feature New Normal Constant potential method Benson Muite 05/10/2019 09:54 AM
2894 GROMACS Task Resolved Normal Wrap importable Python code. Eric Irrgang 05/09/2019 11:30 AM GROMACS - 2020
2944 GROMACS Feature New Normal Roadmap for thermostats / barostats in new propagation/integration scheme Michael Shirts 05/08/2019 05:50 PM GROMACS - 2020
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2902 GROMACS Bug New Normal 2019.1 equilibration issue? (Intel 2018u3) 04/30/2019 08:17 AM
2931 GROMACS Feature New Normal Tables in Verlet kernels 04/29/2019 12:01 PM
2937 TNG trajectory library Bug New Normal tng_num_frames_get reports incorrect num frames 04/29/2019 11:30 AM
2930 GROMACS Feature New Normal Limited range for reference group detection in cylinder pulling 04/26/2019 05:17 PM
2933 GROMACS Task New Normal Convert walls to a ForceProvider 04/25/2019 02:43 PM
2925 GROMACS Bug New Normal BasicVector addition operator yields unexpected result when adding scalar Christian Blau 04/20/2019 05:39 PM GROMACS - 2020
2928 GROMACS Feature New Normal Add ability to use expression "count of ATOM_EXPR" in selection statements. 04/16/2019 04:52 PM
2919 GROMACS Task New Normal C++ style guidelines for namespace use 04/15/2019 01:21 PM
2924 GROMACS Bug New Normal Failing version check when reading new tpr file with older gromacs version 04/12/2019 10:52 AM
2910 GROMACS Feature New Normal Mixed scaling for 1-4 interactions 04/10/2019 10:13 PM
2839 GROMACS Task New Normal make module and file naming consistent 04/09/2019 04:27 PM GROMACS - 2020
2897 GROMACS Bug New Normal rotation/flex2 can still fail on cpu-only run on OpenCL build 04/04/2019 06:24 PM
2909 GROMACS Task New Normal consider implementing mechanisms to ensure pair lists are not used past their max lifetime 04/03/2019 05:14 PM
2877 GROMACS Task New Normal use gmx::Options more Mark Abraham 04/02/2019 06:14 PM GROMACS - 2020
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 03/31/2019 04:47 PM
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 03/29/2019 05:20 PM GROMACS - 2020
2574 GROMACS Feature New Normal iForceSchedule Abstraction Prashanth Kanduri 03/29/2019 05:20 PM GROMACS - future
2895 GROMACS Task Resolved Normal gmxapi Output proxy establishes execution dependency. Eric Irrgang 03/29/2019 05:18 PM GROMACS - 2020
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
2908 GROMACS Task New Normal Renaming things in nbnxm Berk Hess 03/28/2019 10:10 AM
1347 GROMACS Feature New Normal future of tables Mark Abraham 03/27/2019 05:24 PM GROMACS - future
2901 GROMACS Feature New Normal Declare external Resources in mdp / tpr files. Christian Blau 03/27/2019 04:27 PM GROMACS - 2020
2898 GROMACS Task New Low Naming common variables 03/26/2019 11:46 PM
2282 GROMACS Feature New Normal Density map toolset Christian Blau 03/21/2019 06:08 PM GROMACS - future
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2889 GROMACS Task New Normal update grompp warnings for brevity, usefulness and actionability Mark Abraham 03/11/2019 02:15 PM GROMACS - 2020
2876 GROMACS Bug New Normal 2019.1 make check fails on AVX and AVX2 (Intel 2018u3) Erik Lindahl 03/08/2019 10:32 AM
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
2882 GROMACS Task New Normal evaluate different storage layouts for GPU coordinates/changes/forces Szilárd Páll 03/07/2019 06:21 PM
2869 GROMACS Bug New Normal GPU detection error only issued as a note to the log 03/05/2019 04:09 PM
2870 GROMACS Bug New Normal GPU detection error message missing from the output 03/05/2019 03:55 PM
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
2601 GROMACS Feature New Normal Free energy calculations, soft-core potential Vytautas Gapsys 03/05/2019 01:44 AM GROMACS - future
701 GROMACS Task New Normal Add symbol visibility macros 03/02/2019 01:46 AM GROMACS - future
1625 GROMACS Feature New Normal Gromacs Python API 03/02/2019 01:44 AM GROMACS - future
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2586 GROMACS Feature Resolved Normal Versioned libgmxapi target for build, install, headers, docs 03/02/2019 01:32 AM
2698 GROMACS Task New Normal gmxapi documentation integration 03/02/2019 01:31 AM
2620 GROMACS Feature In Progress Normal MD signaling API 03/02/2019 01:24 AM
2791 GROMACS Feature In Progress Normal Implement a module for lambda-dynamics simulations (lambda_site module) Thomas Ullmann 03/01/2019 01:36 AM GROMACS - future
2873 GROMACS Bug New Normal Simple way to get last frame from trajectory 02/28/2019 11:14 PM
2874 GROMACS Task New Normal Refactor Gromacs (cluster) neighborlist into separate module Erik Lindahl 02/28/2019 11:36 AM
2872 GROMACS Bug New Normal gmx solvate and genion topology update 02/27/2019 10:18 AM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2595 GROMACS Task New Normal Reusable Utilities for Schedules Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2594 GROMACS Feature New Normal Multi-level GMX API Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2755 GROMACS Feature New Low md5 sums and sha256, sha512 hashes Benson Muite 02/19/2019 11:00 PM
2864 GROMACS Task New Normal Building incompatibilties Benson Muite 02/19/2019 02:00 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
1862 GROMACS Task New Normal Fully replace t_topology by gmx_mtop_t 02/13/2019 04:53 PM
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 02/12/2019 03:22 PM GROMACS - 2020
2850 GROMACS Task In Progress Normal assess Raptor Talos for testing Szilárd Páll 02/12/2019 01:14 PM
2859 GROMACS Task Fix uploaded Normal Change ArrayRef iterator type from pointer to std::iterator 02/08/2019 11:00 PM
2860 GROMACS Feature New Normal Option for outputting min/max coordinates in gmx traj 02/08/2019 12:35 AM
2835 GROMACS Task New Normal Matrix class constraint to upper or lower triangle 02/07/2019 02:44 PM
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 02/07/2019 02:08 AM GROMACS - 2020
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