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# Project Tracker Status Priority Subject Assignee Updated Target version
2896 GROMACS Feature Feedback wanted Normal Python packaging 01/16/2020 07:11 PM GROMACS - 2021-refactoring
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 03/02/2020 03:58 PM GROMACS - 2020.2
3032 GROMACS Feature Feedback wanted Normal Clean up dev-manual structure 12/11/2019 11:27 AM GROMACS - 2021-infrastructure-stable
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 12/20/2019 12:13 PM GROMACS - 2021
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
1648 GROMACS Bug Feedback wanted Normal Atoms with zero LJ parameters but partial charges appear to cause crashes in free energy calculations when perturbed in the presence of other charges Michael Shirts 06/25/2015 06:07 AM
2147 GROMACS Bug Feedback wanted Normal Parrinello-Rahman barostat not properly working 06/06/2017 07:53 AM
2218 GROMACS Feature Feedback wanted Normal A tiny feature: damping for umbrella pull 08/16/2017 07:20 PM
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 PM
2513 GROMACS Bug Feedback wanted Normal ref_t and temperature incorrect with coulomb-type = user Yu Du 05/31/2018 04:05 PM
2580 GROMACS Bug Feedback wanted High sc-coul option yields different free energy estimate on a ligand with zero partial charge 09/11/2018 08:10 AM
2828 GROMACS Bug Feedback wanted Normal Installation issue on Power 9 system with SIMD support 01/18/2019 11:54 AM
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
3047 GROMACS Task Feedback wanted Normal Set required versions for GROMACS 2021 02/20/2020 11:42 AM
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 PM
3077 GROMACS Task Feedback wanted Normal PME/PP GPU Comms unique pointer deletion causes seg fault when CUDA calls exist in destructor 11/01/2019 06:56 PM
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
3174 GROMACS Task Feedback wanted Low Proposed gmxapi syntax update: "input" and "output" key word arguments -> "inputs" and "outputs" Eric Irrgang 10/23/2019 06:34 PM
3243 GROMACS Bug Feedback wanted Normal Convert GROMACS 1 OpenMP thread per rank fatal error into a warning 12/27/2019 10:31 AM
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 03/16/2020 12:16 PM
3413 GROMACS Bug Feedback wanted Normal COMM Removal Failure in GROMACS 2020.1 03/12/2020 02:31 PM
694 Support Platforms Feature Feedback wanted Normal Write instructions/policy for issue handling Rossen Apostolov 05/31/2017 05:41 PM
1551 Support Platforms Bug Feedback wanted Normal git index.lock issue 05/31/2017 05:37 PM
1880 GROMACS Bug Feedback wanted Normal PP-PME load balancing issue Berk Hess 10/03/2018 09:45 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
1252 TNG trajectory library Bug Feedback wanted Normal residual ids and atomIDs Magnus Lundborg 06/12/2013 10:35 AM TNG trajectory library - version 1
3290 GROMACS Task Resolved Normal Require CMake >= 3.12 04/14/2020 02:45 PM GROMACS - 2021-refactoring
3314 GROMACS Task Resolved Normal Platform agnostic DeviceStream Artem Zhmurov 03/20/2020 09:55 AM GROMACS - 2021-refactoring
3315 GROMACS Task Resolved Normal Platform agnostic DeviceContext Artem Zhmurov 03/11/2020 04:15 PM 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
3125 GROMACS Bug Resolved Normal OpenCL on Volta and Turing borken 02/27/2020 11:01 AM GROMACS - 2020.2
3380 GROMACS Bug Resolved Low IBM VSX checks fail with gcc-10 Erik Lindahl 04/30/2020 01:30 PM GROMACS - 2020.2
3441 GROMACS Bug Resolved Normal Ewald surface-epsilon is incorrect Berk Hess 03/18/2020 11:15 PM GROMACS - 2020.2
3444 GROMACS Bug Resolved Normal do_dssp does not work(gmx 2020 and 2020.1) Christian Blau 06/10/2020 02:45 PM GROMACS - 2020.2
2998 GROMACS Task Resolved Normal Update Python detection 04/23/2020 04:45 PM GROMACS - 2021-infrastructure-stable
3271 GROMACS Task Resolved Normal Adopt PEP-518 for Python package build system configuration. 04/09/2020 10:15 PM GROMACS - 2021-infrastructure-stable
3297 GROMACS Task Resolved Normal Require gcc > 5 04/30/2020 11:00 AM GROMACS - 2021-infrastructure-stable
3393 GROMACS Feature Resolved Normal Allow gmxapi.commandline_operation to use STDIN Eric Irrgang 02/25/2020 05:15 PM 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
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 12/20/2019 12:18 PM GROMACS - 2021
3283 GROMACS Feature Resolved Normal Support for the string method with swarms of trajectories in GROMACS 03/01/2020 01:16 PM GROMACS - 2021
2254 GROMACS Feature Resolved Normal GPU extensions for Google Tests 10/06/2020 12:15 PM
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 12/11/2019 12:39 PM
2628 GROMACS Bug Resolved Normal GMXRC removes trailing colon from existing MANPATH 11/02/2020 11:45 AM
2859 GROMACS Task Resolved Normal Change ArrayRef iterator type from pointer to std::iterator 06/26/2020 06:15 PM
3041 GROMACS Task Resolved Normal Remove workaround for gcc bug 58265 06/19/2020 04:45 PM
3154 GROMACS Task Resolved Low Update use of Python subprocess for >=3.5 04/09/2020 10:15 PM
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