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# Project Tracker Status Priority Subject Assignee Updated Target version
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 03/01/2020 01:36 PM
3307 GROMACS Feature New Normal General interface for communication between simulation ranks 01/22/2020 03:22 PM GROMACS - 2021-refactoring
3311 GROMACS Feature In Progress Normal GPU infrastructure development 03/20/2020 09:54 AM GROMACS - 2021-refactoring
3328 GROMACS Feature New Normal Testing framework for task assignment 01/22/2020 09:48 AM GROMACS - 2021-refactoring
3332 GROMACS Feature New Normal gmx helixorient doesn't have a -tu option to change time unit 01/22/2020 11:57 AM
3362 GROMACS Feature New Normal gmx traj: add an option to plot each component in a separate file 01/29/2020 06:18 PM
3369 GROMACS Feature New Normal Add quote about "the truth" 02/05/2020 05:08 PM
3374 GROMACS Feature New Normal SimulationInput abstraction 03/03/2020 05:32 PM GROMACS - 2021-refactoring
3378 GROMACS Feature New Normal genion usage without stdin (facilitates use in gmx python api) 02/13/2020 12:04 PM
3379 GROMACS Feature New Normal C++ API for simulation input and output 02/28/2020 10:38 AM GROMACS - 2021-infrastructure-stable
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 03/16/2020 12:16 PM
3401 GROMACS Feature New Normal Policy and procedure for installed headers (public API) 02/26/2020 04:17 PM GROMACS - 2021-infrastructure-stable
3402 GROMACS Feature New Normal Clarify distinction between public API documentation and developer docs. 02/26/2020 04:16 PM GROMACS - 2021-infrastructure-stable
3439 GROMACS Feature New Normal Optimize successive simulation segments 03/11/2020 01:42 PM
687 Support Platforms Feature New Normal Add content on the front page 09/02/2019 01:08 PM
987 Support Platforms Feature New Normal Feature wishlist should be moved to Redmine 08/03/2012 12:22 PM
1601 Support Platforms Feature New Normal use Git for Jenkins Config 05/24/2015 10:59 AM
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
1197 TNG trajectory library Feature New Normal Rework the molecule descriptions 03/18/2013 04:16 PM TNG trajectory library - version 2
1202 TNG trajectory library Feature New Normal Other hash types 06/25/2013 10:02 PM TNG trajectory library - version 2
720 GROMACS Feature Accepted Low permit pdb2gmx to choose a kind of HIS based on proton position 11/17/2016 03:51 PM GROMACS - future
1026 GROMACS Feature New Low request for gen_vel to work with multiple temperature coupling groups at different temperatures 11/17/2016 04:39 PM
1104 GROMACS Feature New Low Implement dihedral restraints 02/06/2013 07:04 PM GROMACS - future
1120 GROMACS Feature New Low Make build work with multi-cofiguration generators 06/03/2014 03:04 PM GROMACS - future
1165 GROMACS Feature Accepted Low Multi-SIMD binaries 12/20/2019 12:00 PM GROMACS - future
1602 GROMACS Feature New Low gmx order S per slice along all 3 axes 09/22/2014 07:25 AM
1688 GROMACS Feature New Low g_cluster "middle" is not exactly the same as the definition in the cited paper 04/01/2015 05:53 AM
1715 GROMACS Feature New Low improve cycle counting GPU sharing and multi-sim 08/03/2016 12:32 PM GROMACS - future
1902 GROMACS Feature Accepted Low Add grompp check that non-excluded atoms are not too close to each other in the starting structure 02/15/2016 01:34 PM
1948 GROMACS Feature New Low add warning when non-identical GPUs are used 06/12/2017 08:45 PM
1953 GROMACS Feature New Low use more regular polymorphism for GPU code 05/06/2016 10:06 PM GROMACS - future
1966 GROMACS Feature New Low Hydrogen mass repartiniong 05/25/2016 06:04 PM GROMACS - future
1994 GROMACS Feature New Low explore using JIT for CUDA 07/11/2016 10:20 PM GROMACS - future
2056 GROMACS Feature New Low rename "gmx select" 10/03/2016 08:24 PM
2097 GROMACS Feature New Low Move output of dhdl file entirely to edr, rather than having a separate text dhdl file 01/05/2017 05:21 PM GROMACS - future
2101 GROMACS Feature New Low warninp could print the offending line, as well as its number 01/20/2017 03:06 PM
2118 GROMACS Feature New Low More verbose comments requested in header of gmx distance -oxyz 02/08/2017 05:46 AM
2194 GROMACS Feature Accepted Low xvg output requested as an output option in place of xpm files 05/31/2017 04:26 PM
2288 GROMACS Feature Accepted Low gmx msd doesn't optimally handle missing input trajectory frames 11/10/2017 11:03 AM
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2622 GROMACS Feature New Low Reduce severity of Berendsen warning 08/23/2018 11:16 PM GROMACS - future
2643 GROMACS Feature New Low mdp options and/or docs for anisotropic aspects of implementations 09/12/2018 02:23 PM
2761 GROMACS Feature New Low lincs-order 4 is too conservative for some force fields 11/16/2018 09:55 AM
2846 GROMACS Feature New Low Set rpath in FindLibStdCpp.cmake 02/02/2019 08:09 AM
3020 GROMACS Feature New Low modernize DeviceBuffer and GPU memory management 08/13/2019 06:01 PM
3045 GROMACS Feature New Low Option to remove v-sites in trjconv? 07/19/2019 04:42 PM
2180 Support Platforms Feature Fix uploaded Low releng matrices would work better with a hint for execution 05/19/2017 01:02 AM
1206 TNG trajectory library Feature New Low XTC Compression 10/25/2013 03:43 PM TNG trajectory library - version 2
3160 GROMACS Feature Fix uploaded High implement direct comm for different src/target memory spaces Alan Gray 02/14/2020 11:28 AM GROMACS - 2021-infrastructure-stable
2054 GROMACS Feature Accepted High PME on GPU Aleksei Iupinov 12/20/2019 12:18 PM GROMACS - future
438 GROMACS Feature In Progress Low New tool: g_correl Alexey Shvetsov 06/20/2014 10:38 AM GROMACS - future
3114 GROMACS Feature New Normal Improve GPU update-constraints module Artem Zhmurov 02/10/2020 04:30 PM GROMACS - 2021
3313 GROMACS Feature Accepted Normal Introduce and use opaque types for the DeviceStream and DeviceContext Artem Zhmurov 01/23/2020 12:00 PM GROMACS - 2021-refactoring
3318 GROMACS Feature In Progress Normal Use wrappers for the GPU buffer copy/allocations Artem Zhmurov 01/23/2020 12:01 PM GROMACS - 2021-refactoring
3350 GROMACS Feature New Normal GPU update-constraints performance Artem Zhmurov 01/23/2020 11:59 AM GROMACS - 2021
3351 GROMACS Feature New Normal GPU update-constraints code organization and integration Artem Zhmurov 01/23/2020 11:59 AM GROMACS - 2021
3352 GROMACS Feature New Normal GPU update-constraints feature support Artem Zhmurov 01/23/2020 11:59 AM GROMACS - 2021
2596 GROMACS Feature New Normal Constant potential method Benson Muite 05/10/2019 09:54 AM
2755 GROMACS Feature New Low md5 sums and sha256, sha512 hashes Benson Muite 02/19/2019 11:00 PM
1053 GROMACS Feature In Progress Normal L-BFGS doesn't use constraints or call do_em_step Berk Hess 01/18/2013 11:00 AM GROMACS - future
1162 GROMACS Feature New Normal Implement gb_saltconc Berk Hess 02/26/2013 05:33 PM GROMACS - future
1192 GROMACS Feature Accepted Normal Add support for Verlet scheme with Buckingham Berk Hess 07/11/2016 08:19 PM
1347 GROMACS Feature New Normal future of tables Berk Hess 01/09/2020 02:37 PM GROMACS - future
1658 GROMACS Feature New Normal Electrostatics treatment for multiple lambda sites Berk Hess 07/11/2016 08:05 PM
760 GROMACS Feature New Low Implement rigid body groups Berk Hess 12/30/2012 06:04 AM GROMACS - future
2283 GROMACS Feature New Normal Force distribution analysis Bernd Doser 10/27/2017 11:44 AM
3410 GROMACS Feature New Normal Random Acceleration Molecular Dynamics (RAMD) Bernd Doser 03/05/2020 03:22 PM GROMACS - 2021
2005 GROMACS Feature New Normal Full Correlation Analysis (FCA) as Trajectory Analysis Module Christian Blau 02/07/2018 02:19 PM GROMACS - future
2282 GROMACS Feature New Normal Density map toolset Christian Blau 03/21/2019 06:08 PM GROMACS - future
3069 GROMACS Feature New Low Iterator over span and indices into this span (zip-style iterator) Christian Blau 08/29/2019 11:11 AM GROMACS - future
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 PM
2984 GROMACS Feature New Normal More Extensive Selections Examples Dallas Warren 06/18/2019 11:50 PM
1422 GROMACS Feature New Normal CSH angle incorrect with GROMOS force field and virtual sites David van der Spoel 06/12/2014 12:01 AM
2034 GROMACS Feature New Normal Unit tests for bonded forces David van der Spoel 06/29/2019 10:22 AM GROMACS - future
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2545 GROMACS Feature New Normal Should grompp fix periodicity of input files? David van der Spoel 10/03/2018 11:32 PM GROMACS - future
2667 GROMACS Feature New Normal Suggested steps for calculating entropy in solution and binding David van der Spoel 03/01/2020 01:35 PM GROMACS - 2020.2
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 12/27/2019 04:05 PM GROMACS - 2021
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
1167 GROMACS Feature New Low trjconv -center would be more intuitive if it centered the center of mass, not the midpoint between minimum and maximum values David van der Spoel 06/23/2014 04:13 AM GROMACS - future
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
1498 GROMACS Feature New Low g_dipoles does not work properly with ionic systems David van der Spoel 07/11/2016 08:11 PM
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 01/17/2020 12:18 PM GROMACS - future
2993 GROMACS Feature New Normal Scalar and structured type expression and definitions for API Eric Irrgang 10/17/2019 09:55 AM
2996 GROMACS Feature In Progress Normal gmxapi execution model Eric Irrgang 12/10/2019 01:57 PM GROMACS - 2021-infrastructure-stable
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 12/10/2019 01:58 PM GROMACS - 2021-infrastructure-stable
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
3140 GROMACS Feature New Normal Allow explicit input definition for gmxapi.operation function wrapper Eric Irrgang 12/10/2019 02:00 PM GROMACS - 2021-infrastructure-stable
3147 GROMACS Feature New Normal gmxapi workflow checkpointing Eric Irrgang 10/15/2019 06:18 PM GROMACS - 2021-infrastructure-stable
3148 GROMACS Feature New Normal Roadmap for gmxapi filesystem interactions. Eric Irrgang 10/15/2019 06:23 PM GROMACS - 2021-infrastructure-stable
3149 GROMACS Feature New Normal Python user interface for obtaining simulation artifacts as files. Eric Irrgang 10/15/2019 06:21 PM
3179 GROMACS Feature New Normal Clarify access to parallel data outputs Eric Irrgang 10/26/2019 12:23 PM
3295 GROMACS Feature New Normal Expand gmxapi.modify_input use cases. Eric Irrgang 01/16/2020 05:13 PM GROMACS - 2021-refactoring
3393 GROMACS Feature Resolved Normal Allow gmxapi.commandline_operation to use STDIN Eric Irrgang 02/25/2020 05:15 PM GROMACS - 2021-infrastructure-stable
3394 GROMACS Feature New Normal improve gmxapi error handling Eric Irrgang 02/24/2020 11:45 AM GROMACS - 2021-infrastructure-stable
1666 GROMACS Feature New Normal new approach for Verlet-scheme kernel generation Erik Lindahl 10/08/2018 07:04 PM GROMACS - future
843 GROMACS Feature New Low g_helixorient could benefit from more documentation Erik Lindahl 05/23/2014 02:02 PM
1168 GROMACS Feature In Progress Low g_density does not do what users think it does, given PBC over z and constant pressure simulation Erik Lindahl 10/20/2018 12:49 AM GROMACS - future
3355 GROMACS Feature Accepted Normal New PME parallel (GPU) scheme Jonathan Vincent 02/12/2020 11:58 AM
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