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# Project Tracker Status Priority Subject Assignee Updated Target version
2221 GROMACS Task New Normal Avoid preprocessor for SIMD functions 02/21/2018 01:43 PM
2015 GROMACS Feature New Normal Auto recovery from dd communication error 07/28/2016 03:17 PM
2412 GROMACS Task New Normal attempt to do better FFTW planning 03/15/2018 05:01 PM
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 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
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 12/20/2019 01:06 PM GROMACS - 2021
2850 GROMACS Task In Progress Normal assess Raptor Talos for testing Szilárd Páll 02/12/2019 01:14 PM
3333 GROMACS Bug New Normal Assertion failure when trying to get unit test help Paul Bauer 02/25/2020 10:16 AM GROMACS - 2021-infrastructure-stable
3446 GROMACS Task New Normal apply maintainability updates across all GPU kernels Jonathan Vincent 03/19/2020 03:31 PM
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/29/2020 03:59 PM
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
3277 GROMACS Feature New Normal Allow testing feature that is partly implemented 12/31/2019 12:44 PM GROMACS - 2021
2787 GROMACS Task New Normal allow passing flags to allocateDeviceBuffer 12/03/2018 01:54 PM
3078 GROMACS Task New Normal Allow MD modules to register energy output fields themselves 09/06/2019 11:36 AM
2460 GROMACS Bug New Normal Allow inclusion of user libraries through CMake cache variables 03/28/2018 08:47 PM
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
3393 GROMACS Feature Resolved Normal Allow gmxapi.commandline_operation to use STDIN Eric Irrgang 02/25/2020 05:15 PM GROMACS - 2021-infrastructure-stable
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
3325 GROMACS Task New Normal Allow complete re-initialization of a simulation 01/29/2020 05:13 PM GROMACS - 2021-refactoring
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/10/2020 12:06 PM
3326 GROMACS Task New Normal Allow changing task assignment 01/22/2020 09:44 AM GROMACS - 2021-refactoring
3271 GROMACS Task Resolved Normal Adopt PEP-518 for Python package build system configuration. 04/09/2020 10:15 PM GROMACS - 2021-infrastructure-stable
3123 GROMACS Task New Normal address sanitizer coverage of parallelization code-paths 10/05/2019 12:32 AM
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
1303 GROMACS Feature New Normal Adding lambda dependent distance for pull code Michael Shirts 07/11/2016 08:18 PM
2428 GROMACS Feature New Normal Add way of selecting interactive arguments of pdb2gmx by string rather than an index 02/27/2018 06:28 PM
3162 GROMACS Task New Normal Add virtual site support to GPU version of update-constraints. Artem Zhmurov 01/23/2020 11:52 AM GROMACS - 2021-infrastructure-stable
3062 GROMACS Task New Normal add twin cut-off mdrun test 12/27/2019 04:22 PM GROMACS - 2021
1641 GROMACS Feature New Normal Add toolchain file for Cray systems 06/06/2015 11:24 PM
907 GROMACS Feature Accepted Normal Add tests for verifying installed headers 03/11/2014 09:15 PM GROMACS - future
2686 GROMACS Task New Normal add tests for gpu bonded interactions 12/27/2019 04:40 PM GROMACS - 2021
920 GROMACS Task In Progress Normal Add test framework for trajectory analysis modules Teemu Murtola 07/11/2016 08:27 PM
3064 GROMACS Task New Normal add test for perturbed bonded forces 12/27/2019 04:22 PM GROMACS - 2021
701 GROMACS Task New Normal Add symbol visibility macros 03/02/2019 01:46 AM GROMACS - future
1192 GROMACS Feature Accepted Normal Add support for Verlet scheme with Buckingham Berk Hess 07/11/2016 08:19 PM
3224 GROMACS Task New Normal add regression test case large enough to miscalculated GPU grid launch cases 12/20/2019 01:18 PM GROMACS - 2021
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
3369 GROMACS Feature New Normal Add quote about "the truth" 02/05/2020 05:08 PM
1511 GROMACS Feature Accepted Normal add PDBx (ie mmcif) support 10/05/2018 07:14 PM
2429 GROMACS Feature New Normal Add option of periodic chain topology to pdb2gmx 03/10/2018 01:01 PM
2682 GROMACS Task New Normal Add MSAN configuration 10/09/2018 06:28 PM
2001 GROMACS Feature New Normal add MPI info to the mdrun log header 07/06/2016 05:21 PM
3268 GROMACS Task New Normal add more Intel driver recommendations 12/26/2019 04:39 PM
2546 GROMACS Task New Normal Add more assertions to AWH code Viveca Lindahl 06/06/2018 11:20 AM GROMACS - future
1523 GROMACS Task New Normal add missing code-paths to CUDA emulation kernel 07/11/2016 08:09 PM
2383 GROMACS Task New Normal Add JSON interface to write and read files Paul Bauer 01/16/2018 02:01 PM GROMACS - future
2080 GROMACS Feature New Normal add grompp warning for suitableness for domain decomposition 11/23/2016 03:03 PM
2185 GROMACS Task New Normal add docs on MPI + CUDA w/wo MPS 05/24/2017 05:17 PM
2579 GROMACS Feature New Normal Add dimensionality option to gmx trjconv -center 07/19/2018 04:53 PM GROMACS - future
3321 GROMACS Task Accepted Normal Add D2D wrapper Artem Zhmurov 01/22/2020 09:50 AM GROMACS - 2021-refactoring
2928 GROMACS Feature New Normal Add ability to use expression "count of ATOM_EXPR" in selection statements. 04/16/2019 04:52 PM
2603 GROMACS Task New Normal Add ability to properly check coordinate files during testing Paul Bauer 10/15/2018 01:16 PM GROMACS - future
2456 GROMACS Task New Normal Add a pull module external potential tests 03/15/2018 03:02 PM
2905 GROMACS Task New Normal Add a Jenkins configuration with std library assert 08/24/2019 05:22 PM
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
3300 GROMACS Task New Normal Abandon docs/OpenCLTODOList.txt? 01/15/2020 02:46 PM
2218 GROMACS Feature Feedback wanted Normal A tiny feature: damping for umbrella pull 08/16/2017 07:20 PM
2035 GROMACS Task New Normal A common trajectory analysis data exchange format 03/15/2017 05:46 PM GROMACS - future
2876 GROMACS Bug New Normal 2019.1 make check fails on AVX and AVX2 (Intel 2018u3) Erik Lindahl 03/08/2019 10:32 AM
2902 GROMACS Bug New Normal 2019.1 equilibration issue? (Intel 2018u3) 04/30/2019 08:17 AM
3309 GROMACS Bug New Normal -reprod: checkpoint reading bug and general considerations 02/27/2020 10:45 PM
1964 GROMACS Feature Accepted Normal "pull=no" should not produce warnings about "unknown" pull keywords 05/20/2016 02:37 PM
3071 GROMACS Bug Accepted Normal complex.nbnxn-ljpme-LB-geometric failing with OpenCL timing debug mode assertions Szilárd Páll 02/25/2020 03:39 PM GROMACS - 2020.2
2194 GROMACS Feature Accepted Low xvg output requested as an output option in place of xpm files 05/31/2017 04:26 PM
2055 GROMACS Task New Low Wiki registration is broken 01/20/2017 11:31 AM
2101 GROMACS Feature New Low warninp could print the offending line, as well as its number 01/20/2017 03:06 PM
3113 GROMACS Bug New Low Use of read_tps_conf is depecrated Paul Bauer 10/01/2019 11:36 AM GROMACS - 2021-infrastructure-stable
1953 GROMACS Feature New Low use more regular polymorphism for GPU code 05/06/2016 10:06 PM GROMACS - future
3154 GROMACS Task Resolved Low Update use of Python subprocess for >=3.5 04/09/2020 10:15 PM
2481 GROMACS Task New Low Update gmx report-methods to write more method information 12/02/2019 01:22 PM GROMACS - 2021-infrastructure-stable
3392 GROMACS Task New Low Unify box correction for modular simulator Pascal Merz 03/11/2020 05:20 PM GROMACS - 2021-infrastructure-stable
2052 GROMACS Bug New Low trjconv does not recognize periodic molecules David van der Spoel 01/12/2018 11:05 AM
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
3310 GROMACS Bug Blocked, need info Low Thread affinity on Mac OS 02/27/2020 11:10 PM
2852 GROMACS Bug New Low the in-tree regressiontest download can get out of sync with code 01/30/2019 03:58 PM
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
2516 GROMACS Task New Low Support PME OpenCL execution width < 16 Aleksei Iupinov 06/05/2019 05:32 PM
1937 GROMACS Task New Low stop supporting changing CUDA host compiler Mark Abraham 10/15/2018 05:19 PM GROMACS - future
2069 GROMACS Task New Low Simple thread-parallelism inside routines 11/09/2016 06:06 PM
2846 GROMACS Feature New Low Set rpath in FindLibStdCpp.cmake 02/02/2019 08:09 AM
3331 GROMACS Task New Low Run physical validation tests in Gitlab Paul Bauer 02/27/2020 11:09 PM GROMACS - future
2660 GROMACS Task New Low rework OpenCL nbnxn kernel constants Szilárd Páll 12/28/2019 10:53 AM 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
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
2056 GROMACS Feature New Low rename "gmx select" 10/03/2016 08:24 PM
1456 GROMACS Task New Low remove the use of nbat->alloc/free pointers Szilárd Páll 06/20/2015 11:53 PM
2670 GROMACS Task New Low remove old/backward compatibility OpenCL support from releng 10/04/2018 06:06 PM
3265 GROMACS Bug Blocked, need info Low regressiontests/complex fails on ppc64le Erik Lindahl 01/09/2020 05:00 PM
2241 GROMACS Bug New Low refdata can segfault when reading 09/07/2017 11:57 AM
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
2622 GROMACS Feature New Low Reduce severity of Berendsen warning 08/23/2018 11:16 PM GROMACS - future
3279 GROMACS Task New Low Provide more advice for building client software 03/02/2020 11:54 AM
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
2186 GROMACS Feature New Low Potential change for logical improvements: move control of constraints purely to the .mdp Michael Shirts 11/27/2018 11:27 AM GROMACS - future
2463 GROMACS Task New Low PME GPU decomposition 03/26/2018 10:42 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
1839 GROMACS Bug Accepted Low pdb2gmx: Failure to rename non-standard hydrogen atom names after generating missing hydrogens in pdb2gmx 07/09/2016 07:27 PM GROMACS - future
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 12/28/2019 10:40 AM GROMACS - 2021
3045 GROMACS Feature New Low Option to remove v-sites in trjconv? 07/19/2019 04:42 PM
1530 GROMACS Task New Low Offer binary downloads 06/29/2014 02:58 PM
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