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# Project Tracker Status Priority Subject Assignee Updated Target version
1489 GROMACS Feature New Normal Don't solely rely on filename extension 04/30/2014 05:23 AM
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
1437 GROMACS Feature New Normal Online help formatting improvements 06/04/2015 09:20 PM GROMACS - future
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
1397 GROMACS Feature New Normal gmx eneconv -offset 1.998 -dt 2 is broken for large times Mark Abraham 06/12/2014 01:31 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
1367 TNG trajectory library Feature In Progress Normal Break tng_io.c into smaller files Magnus Lundborg 10/25/2013 10:49 AM TNG trajectory library - version 1
1347 GROMACS Feature New Normal future of tables Berk Hess 01/09/2020 02:37 PM GROMACS - future
1335 GROMACS Feature New Normal Improved interaction of free energies with pull code to better support Hamiltonian replica exchange with umbrella sampling Michael Shirts 05/13/2014 10:38 AM GROMACS - future
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
1328 GROMACS Feature Accepted Normal Names for selection positions 07/11/2016 08:15 PM
1303 GROMACS Feature New Normal Adding lambda dependent distance for pull code Michael Shirts 07/11/2016 08:18 PM
1247 GROMACS Feature New Normal fix hardcoded references to atom names in analysis tools Mark Abraham 06/12/2014 01:20 AM GROMACS - future
1229 TNG trajectory library Feature Resolved Normal Selection groups Magnus Lundborg 11/29/2013 04:38 PM TNG trajectory library - version 1
1221 GROMACS Feature Accepted Normal More generic position mapping for selections 06/10/2014 02:58 PM GROMACS - future
1206 TNG trajectory library Feature New Low XTC Compression 10/25/2013 03:43 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
1200 TNG trajectory library Feature New Normal Field for the PDB format 'segment identifier' Magnus Lundborg 04/24/2013 09:32 AM TNG trajectory library - version 2
1199 TNG trajectory library Feature New Normal residue numbering Magnus Lundborg 04/24/2013 09:33 AM TNG trajectory library - version 2
1198 TNG trajectory library Feature In Progress Normal Full documentation for the high-level API Magnus Lundborg 06/25/2013 10:05 PM TNG trajectory library - version 2
1197 TNG trajectory library Feature New Normal Rework the molecule descriptions 03/18/2013 04:16 PM TNG trajectory library - version 2
1192 GROMACS Feature Accepted Normal Add support for Verlet scheme with Buckingham Berk Hess 07/11/2016 08:19 PM
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 AM GROMACS - future
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
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
1165 GROMACS Feature Accepted Low Multi-SIMD binaries 12/20/2019 12:00 PM GROMACS - future
1162 GROMACS Feature New Normal Implement gb_saltconc Berk Hess 02/26/2013 05:33 PM GROMACS - future
1142 GROMACS Feature New Low Synchronizing the differences between point estimation and histogram estimation for free energies Michael Shirts 02/20/2014 08:27 PM GROMACS - future
1139 GROMACS Feature New Normal Adding the possibility to arbitrarily evaluate different components in the energy/force term when the energy/force is calculated 07/11/2016 08:19 PM
1137 GROMACS Feature New Normal Proposal for integrator framework (do_md) in future GROMACS Michael Shirts 02/21/2017 12:48 AM GROMACS - future
1120 GROMACS Feature New Low Make build work with multi-cofiguration generators 06/03/2014 03:04 PM GROMACS - future
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
1104 GROMACS Feature New Low Implement dihedral restraints 02/06/2013 07:04 PM GROMACS - future
1102 GROMACS Feature New Normal Detect incompletely written itp files 06/19/2014 03:23 PM
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 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
1030 GROMACS Feature Fix uploaded Low adding -tu option to some analysis tools Rossen Apostolov 07/11/2016 08:22 PM
1028 GROMACS Feature New Normal Tool to calculate fraction of native contacts during simulation 11/01/2012 10:27 PM
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
987 Support Platforms Feature New Normal Feature wishlist should be moved to Redmine 08/03/2012 12:22 PM
951 GROMACS Feature New Normal Multiple versions of Gromacs (e.g., single and double) in the same library/binary 01/07/2019 02:10 AM GROMACS - future
950 GROMACS Feature New Normal Path/directory/filename handling in Gromacs 07/11/2016 08:24 PM
921 GROMACS Feature Blocked, need info Normal Default index groups and selections 07/11/2016 08:27 PM
907 GROMACS Feature Accepted Normal Add tests for verifying installed headers 03/11/2014 09:15 PM GROMACS - future
895 GROMACS Feature In Progress Normal g_rmsf previous frame as reference 04/29/2013 07:39 PM GROMACS - future
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 12/20/2019 11:59 AM GROMACS - 2021
843 GROMACS Feature New Low g_helixorient could benefit from more documentation Erik Lindahl 05/23/2014 02:02 PM
760 GROMACS Feature New Low Implement rigid body groups Berk Hess 12/30/2012 06:04 AM GROMACS - future
742 GROMACS Feature New Normal Enhancing the performance of the free energy code 08/26/2019 04:55 PM GROMACS - future
731 GROMACS Feature New Normal pdb2gmx should warn about missing residues when bonds are too long 06/22/2014 10:55 AM
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
694 Support Platforms Feature Feedback wanted Normal Write instructions/policy for issue handling Rossen Apostolov 05/31/2017 05:41 PM
687 Support Platforms Feature New Normal Add content on the front page 09/02/2019 01:08 PM
438 GROMACS Feature In Progress Low New tool: g_correl Alexey Shvetsov 06/20/2014 10:38 AM GROMACS - future
3446 GROMACS Task New Normal apply maintainability updates across all GPU kernels Jonathan Vincent 03/19/2020 03:31 PM
3445 GROMACS Task New Normal create heuristic for c_skipNeutralAtoms Jonathan Vincent 03/17/2020 12:12 PM
3437 GROMACS Task New Normal Use builders to prepare modules Pascal Merz 03/11/2020 07:05 AM GROMACS - 2021-infrastructure-stable
3422 GROMACS Task Resolved Normal Implement modular checkpointing for modular simulator Pascal Merz 09/16/2020 09:45 AM GROMACS - 2021-infrastructure-stable
3421 GROMACS Task New Normal Implement client system for global reduction Pascal Merz 03/11/2020 03:31 PM GROMACS - 2021-infrastructure-stable
3420 GROMACS Task New Normal Unify force and shellfc elements for modular simulator Pascal Merz 03/10/2020 09:50 PM GROMACS - 2021-infrastructure-stable
3419 GROMACS Task New Normal Reduce / remove use of legacy t_state objects throughout modular simulator Pascal Merz 03/10/2020 10:24 PM GROMACS - 2021-infrastructure-stable
3418 GROMACS Task New Normal Infrastructure improvements for modular simulator Pascal Merz 03/10/2020 10:24 PM GROMACS - 2021-infrastructure-stable
3416 GROMACS Task New Normal Port post-submit matrix to Gitlab CI Joe Jordan 03/16/2020 05:50 PM GROMACS - 2021-refactoring
3415 GROMACS Task New Normal Port Pre-submit matrix to Gitlab CI Szilárd Páll 03/23/2020 10:09 AM GROMACS - 2021-refactoring
3392 GROMACS Task New Low Unify box correction for modular simulator Pascal Merz 03/11/2020 05:20 PM GROMACS - 2021-infrastructure-stable
3382 GROMACS Task Accepted Normal Split up t_inputrec 02/17/2020 05:28 PM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
3366 GROMACS Task New Normal Enforce compability of MdModules 02/28/2020 11:20 AM
3365 GROMACS Task New Low consider making GPU bonded work independent from nonbonded 03/01/2020 01:11 PM
3361 GROMACS Task New Normal Gitlab source archive contains files from build directory Paul Bauer 02/25/2020 10:13 AM GROMACS - 2020.2
3360 GROMACS Task New Normal investigate the future of DD dynamic load balancing with GPU offload 01/29/2020 11:23 AM
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 03/04/2020 11:25 AM
3356 GROMACS Task New Normal Expose setting of random seed to API 01/29/2020 06:16 PM GROMACS - 2021
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
3348 GROMACS Task New Normal GPU LINCS and SETTLE: unify virial reduction Artem Zhmurov 01/23/2020 11:58 AM GROMACS - 2021-infrastructure-stable
3346 GROMACS Task New Normal GPU SETTLE: Use the same parameters and parameters initialization in GPU and CPU versions of SETTLE. Artem Zhmurov 01/23/2020 11:58 AM GROMACS - 2021-infrastructure-stable
3345 GROMACS Task New Normal GPU update-constraints: Reconsider the naming of coordinates buffer in constraints. Artem Zhmurov 01/23/2020 11:57 AM GROMACS - 2021-infrastructure-stable
3344 GROMACS Task New Normal GPU update-constraints: Better virial reduction. Artem Zhmurov 01/23/2020 11:57 AM GROMACS - 2021-infrastructure-stable
3343 GROMACS Task New Normal GPU SETTLE: Use different ordering for matrices. Artem Zhmurov 01/23/2020 11:57 AM GROMACS - 2021-infrastructure-stable
3342 GROMACS Task New Normal GPU SETTLE: Read only one index per water molecule. Artem Zhmurov 01/23/2020 11:56 AM GROMACS - 2021-infrastructure-stable
3341 GROMACS Task New Normal GPU LINCS: Use analytical solution for the matrix A inversion. Artem Zhmurov 01/23/2020 11:56 AM GROMACS - 2021-infrastructure-stable
3340 GROMACS Task New Normal GPU LINCS: Move more data to local/shared memory Artem Zhmurov 01/23/2020 11:56 AM GROMACS - 2021-infrastructure-stable
3339 GROMACS Task New Normal GPU LINCS: Warp-level synchronization for coupled constraints Artem Zhmurov 01/23/2020 11:55 AM GROMACS - 2021-infrastructure-stable
3338 GROMACS Task New Normal GPU update-constraints: Do not save intermediate coordinates if there is no constraints Artem Zhmurov 01/23/2020 11:55 AM GROMACS - 2021-infrastructure-stable
3337 GROMACS Task New Normal GPU update-constraints: Merge Leap-Frog, LINCS and SETTLE kernels. Artem Zhmurov 01/23/2020 11:55 AM GROMACS - 2021-infrastructure-stable
3331 GROMACS Task New Low Run physical validation tests in Gitlab Paul Bauer 02/27/2020 11:09 PM GROMACS - future
3330 GROMACS Task New Normal Compile list of codepaths for testing task assignment 01/22/2020 10:03 AM GROMACS - 2021-refactoring
3329 GROMACS Task New Normal Extend energy comparison testing framework 01/22/2020 09:51 AM GROMACS - 2021-refactoring
3327 GROMACS Task New Normal Refactor workload flags 01/22/2020 09:45 AM GROMACS - 2021-refactoring
3326 GROMACS Task New Normal Allow changing task assignment 01/22/2020 09:44 AM GROMACS - 2021-refactoring
3325 GROMACS Task New Normal Allow complete re-initialization of a simulation 01/29/2020 05:13 PM GROMACS - 2021-refactoring
3324 GROMACS Task New Normal Rework CMake handling of GPU code 01/22/2020 09:52 AM GROMACS - 2021-refactoring
3323 GROMACS Task In Progress Normal Rework the StatePropagatorDataGpu Artem Zhmurov 01/22/2020 09:50 AM GROMACS - 2021-refactoring
3322 GROMACS Task Accepted Normal Add reallocate(...) function that does not care about the contents of the buffer Artem Zhmurov 01/22/2020 09:50 AM GROMACS - 2021-refactoring
3321 GROMACS Task Accepted Normal Add D2D wrapper Artem Zhmurov 01/22/2020 09:50 AM GROMACS - 2021-refactoring
3320 GROMACS Task In Progress Normal Remove duplicating D2H/H2D wrappers in NBNXM Artem Zhmurov 01/22/2020 09:50 AM GROMACS - 2021-refactoring
3319 GROMACS Task In Progress Normal Use DeviceBuffer instead of native GPU types in NBNXM Artem Zhmurov 01/22/2020 09:49 AM GROMACS - 2021-refactoring
3317 GROMACS Task Resolved Normal Improve testing of the GPU code Artem Zhmurov 10/06/2020 12:15 PM GROMACS - 2021-refactoring
3316 GROMACS Task Accepted Normal Context and Stream manager Artem Zhmurov 01/22/2020 09:49 AM GROMACS - 2021-refactoring
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