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# Project Tracker Status Priority Subject Assignee Updated Target version
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 PM
1786 GROMACS Task New Normal Python style standards in developer docs Peter Kasson 12/26/2019 03:15 PM
1745 GROMACS Task New Normal Moving to C++11 after Gromacs-5.1 06/01/2016 03:01 PM
1530 GROMACS Task New Low Offer binary downloads 06/29/2014 02:58 PM
1523 GROMACS Task New Normal add missing code-paths to CUDA emulation kernel 07/11/2016 08:09 PM
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
1509 GROMACS Task New Low Reduce the distance dependence of shifted potentials for free energies if possible Michael Shirts 07/11/2016 08:10 PM
1508 Support Platforms Task New Normal Update master Jenkins build configurations 06/28/2014 03:59 AM
1505 GROMACS Task New Normal improve handling of logging Mark Abraham 01/02/2019 06:06 PM
1490 GROMACS Task New Normal Usage of forward declarations vs typedef vs #include Mark Abraham 01/21/2015 10:23 AM
1456 GROMACS Task New Low remove the use of nbat->alloc/free pointers Szilárd Páll 06/20/2015 11:53 PM
1373 GROMACS Task New Low Add missing nbnxn tests Mark Abraham 06/09/2014 08:36 PM
1323 GROMACS Task New Normal determine future of existing tools for David van der Spoel 12/04/2018 11:53 AM
1309 Support Platforms Task New Normal Jenkins verification improvements 06/01/2017 02:34 PM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
1140 GROMACS Task New Normal Class design for passing options and data 07/11/2016 08:19 PM
1056 GROMACS Task Accepted Normal status of fft5d_threads and fftw3_threads functionality Mark Abraham 07/11/2016 08:21 PM
1017 GROMACS Task New Normal C++ Vector/Matrix classes 07/11/2016 08:23 PM
1010 GROMACS Task In Progress Normal Better support for multiple AnalysisData datasets Teemu Murtola 07/11/2016 08:23 PM
948 GROMACS Task New Normal C++ thread synchronization primitives Sander Pronk 07/11/2016 08:24 PM
920 GROMACS Task In Progress Normal Add test framework for trajectory analysis modules Teemu Murtola 07/11/2016 08:27 PM
869 GROMACS Task In Progress Normal Make analysis data histogramming and multipoint data easier to use in parallel Teemu Murtola 07/11/2016 08:28 PM
867 GROMACS Task In Progress Normal Update Doxygen documentation for C++ code Teemu Murtola 07/11/2016 08:28 PM
838 GROMACS Task New Normal Improve generic error reporting routines 07/11/2016 08:29 PM
837 Support Platforms Task Resolved Low Consider subproject organization of the Gromacs project 07/14/2014 12:07 PM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
629 Support Platforms Task In Progress Normal List of users needs cleanup Rossen Apostolov 02/21/2018 02:07 PM
3331 GROMACS Task New Low Run physical validation tests in Gitlab Paul Bauer 02/27/2020 11:09 PM GROMACS - future
3306 GROMACS Task New Normal Document gmx dos tool more clearly Christian Blau 01/20/2020 02:31 PM GROMACS - future
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 12/27/2019 04:31 PM GROMACS - future
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 12/27/2019 04:37 PM GROMACS - future
2947 GROMACS Task Accepted Normal make an end to end test for membed 09/24/2019 03:22 PM GROMACS - future
2889 GROMACS Task New Normal update grompp warnings for brevity, usefulness and actionability Mark Abraham 12/27/2019 04:38 PM GROMACS - future
2822 GROMACS Task Accepted Normal Make nbnxn a module Berk Hess 12/18/2019 10:49 AM GROMACS - future
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM GROMACS - future
2758 GROMACS Task New Low Modernize genconf 11/15/2018 07:38 AM GROMACS - future
2735 GROMACS Task New Normal Allow gmx_genrestr to write correct position restraints for molecules after the first molecule Joe Jordan 12/11/2019 09:26 AM GROMACS - future
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
2696 GROMACS Task In Progress Normal ensure PME queue is flushed Szilárd Páll 12/31/2018 11:21 AM GROMACS - future
2674 GROMACS Task Accepted Normal Improve domain decomposition for bilayer systems 12/07/2018 04:03 PM GROMACS - future
2672 GROMACS Task New Normal check & document execution width requirements in OpenCL 12/31/2018 11:20 AM GROMACS - future
2671 GROMACS Task New Normal replace constants like M_PI 12/20/2019 01:17 PM GROMACS - future
2660 GROMACS Task New Low rework OpenCL nbnxn kernel constants Szilárd Páll 12/28/2019 10:53 AM GROMACS - future
2658 GROMACS Task New Normal Secondary structure assignment via DSSP as native gromacs code Christian Blau 10/09/2018 04:51 PM GROMACS - future
2650 GROMACS Task New Normal revise OpenCL stack recommendations 12/31/2018 11:19 AM GROMACS - future
2644 GROMACS Task New Normal Replace compute_globals Mark Abraham 09/24/2018 05:51 PM GROMACS - future
2632 GROMACS Task New Low make sure cmake defines proper hwloc versionc with cross-compilation enabled 12/03/2018 01:35 PM GROMACS - future
2621 GROMACS Task New Normal Fine-Grained API to Describe Force Calculation and Neighbourhood Search Prashanth Kanduri 08/22/2018 11:36 AM GROMACS - future
2603 GROMACS Task New Normal Add ability to properly check coordinate files during testing Paul Bauer 10/15/2018 01:16 PM GROMACS - future
2595 GROMACS Task New Normal Reusable Utilities for Schedules Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2590 GROMACS Task New Normal Essential Dynamics as module providing forces Christian Blau 08/22/2018 05:03 PM GROMACS - future
2546 GROMACS Task New Normal Add more assertions to AWH code Viveca Lindahl 06/06/2018 11:20 AM GROMACS - future
2537 GROMACS Task New Normal Simplify PME solve reduction Aleksei Iupinov 12/20/2019 12:21 PM GROMACS - future
2530 GROMACS Task New Normal consider using CUDA Driver API 09/23/2018 11:47 PM GROMACS - future
2528 GROMACS Task New Normal PME GPU tuning 12/31/2018 11:18 AM GROMACS - future
2527 GROMACS Task New Normal Rename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL) 10/30/2018 04:06 AM GROMACS - future
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 12/20/2019 12:20 PM GROMACS - future
2522 GROMACS Task Resolved Normal OpenCL context duplication 03/11/2020 04:15 PM GROMACS - future
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/20/2019 12:19 PM GROMACS - future
2514 GROMACS Task New Normal PME OpenCL reductions with intrinsics 05/31/2018 12:27 AM GROMACS - future
2501 GROMACS Task New Normal Documentation section on log file contents Kevin Boyd 10/03/2018 09:48 PM GROMACS - future
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 12/20/2019 12:18 PM GROMACS - future
2492 GROMACS Task New Normal implement force calculation via ForceProviders containing collections of IForceProvider Mark Abraham 09/19/2018 03:13 PM GROMACS - future
2490 GROMACS Task New Normal evaluate two-step communicators Szilárd Páll 10/03/2018 09:47 PM GROMACS - future
2442 GROMACS Task New Normal Port gmx saxs and gmx sans to c++ Joe Jordan 06/28/2018 10:06 PM GROMACS - future
2423 GROMACS Task New Normal modernize constraints code Mark Abraham 09/19/2018 03:01 PM GROMACS - future
2402 GROMACS Task New Normal PME kernels general performance improvements 03/26/2018 10:41 AM GROMACS - future
2383 GROMACS Task New Normal Add JSON interface to write and read files Paul Bauer 01/16/2018 02:01 PM GROMACS - future
2379 GROMACS Task New Normal check leftover FIXMEs in r2018 Szilárd Páll 12/31/2018 11:16 AM GROMACS - future
2371 GROMACS Task New Normal mtop searching needs reconsideration 01/04/2018 11:54 AM GROMACS - future
2368 GROMACS Task In Progress Normal update implementation of gmx msd Kevin Boyd 11/03/2018 07:43 PM GROMACS - future
2367 GROMACS Task New Normal construct pbc_simd less often 09/24/2018 11:02 PM GROMACS - future
2351 GROMACS Task New Normal Avoid the SIMD module depending on non-trivial parts of Gromacs 12/14/2017 02:47 AM GROMACS - future
2341 GROMACS Task New Low assess the state of building and using GROMACS on Windows 07/29/2019 11:09 PM GROMACS - future
2304 GROMACS Task New Normal Document and propose tracking mdrun heuristics 10/03/2018 09:39 PM GROMACS - future
2216 GROMACS Task New Normal GROMACS SIMD acceleration: generation 3 Erik Lindahl 07/17/2017 06:57 PM GROMACS - future
2175 GROMACS Task New Normal improve clang static analyzer docs further 01/04/2018 04:13 PM GROMACS - future
2168 GROMACS Task Feedback wanted Normal Design for multiple comparisons against same test reference data 05/08/2017 02:45 PM GROMACS - future
2092 GROMACS Task New Normal Tests running on GPU, and hardware assignment 12/19/2017 05:27 PM GROMACS - future
2035 GROMACS Task New Normal A common trajectory analysis data exchange format 03/15/2017 05:46 PM GROMACS - future
2017 GROMACS Task In Progress Normal Modularize simulation option storage and reading from mdp files Christian Blau 04/06/2018 06:07 PM GROMACS - future
1971 GROMACS Task New Normal Removing buggy features vs. keeping workflows 01/19/2018 01:36 PM GROMACS - future
1937 GROMACS Task New Low stop supporting changing CUDA host compiler Mark Abraham 10/15/2018 05:19 PM GROMACS - future
1936 GROMACS Task New Normal treat default-able mdp fields as strings 04/02/2016 10:32 PM GROMACS - future
1879 GROMACS Task In Progress Low make the GROMACS OpenCL kernel work on Gallium 11/30/2018 05:46 PM GROMACS - future
1876 GROMACS Task New Normal Reorganize vector input passed to core MD routines 06/01/2016 01:59 PM GROMACS - future
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
1826 GROMACS Task New Normal investigate non-optimal results with CPU-GPU balancing on AMD Szilárd Páll 12/20/2019 12:04 PM GROMACS - future
1793 GROMACS Task New Normal cleanup of integration loop Mark Abraham 10/31/2018 10:49 PM GROMACS - future
1785 GROMACS Task New Low no pV term written to energy file when pressure coupling is anisotropic 07/26/2015 01:47 PM GROMACS - future
1781 GROMACS Task Accepted Normal re-design benchmarking functionality Mark Abraham 12/20/2019 12:03 PM GROMACS - future
1768 GROMACS Task New Normal decide future of command-line options vs env vars 11/03/2016 05:51 PM GROMACS - future
1758 GROMACS Task New Normal Verlet scheme reorganization / modularization Mark Abraham 07/20/2015 06:33 PM GROMACS - future
1729 GROMACS Task New Normal Resolve whether and how to resolve "state" variables stored in .tpr 05/13/2015 10:48 AM GROMACS - future
1411 GROMACS Task New Normal Future of thread_mpi Mark Abraham 02/26/2018 04:56 PM GROMACS - future
1211 GROMACS Task New Low improve use of preprocessor macros in CUDA kernels Szilárd Páll 01/12/2015 06:42 PM GROMACS - future
1170 GROMACS Task New Normal mdlib reorganization 11/17/2016 03:47 PM GROMACS - future
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