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# Project Tracker Status Priority Subject Assignee Updated Target version
3305 GROMACS Bug New Normal Case gives FPE with Debug build when GPU update is enabled 01/17/2020 04:52 PM
3076 GROMACS Task New Normal Selectively activate MdModules during simulation instead of instantiating all of them Christian Blau 01/17/2020 02:40 PM GROMACS - 2021-infrastructure-stable
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 01/17/2020 12:18 PM GROMACS - future
3290 GROMACS Task New Normal Require CMake >= 3.12 01/17/2020 10:29 AM GROMACS - 2021-refactoring
3295 GROMACS Feature New Normal Expand gmxapi.modify_input use cases. Eric Irrgang 01/16/2020 05:13 PM GROMACS - 2021-refactoring
2839 GROMACS Task New Normal make module and file naming consistent 01/16/2020 05:11 PM GROMACS - 2021
2770 GROMACS Task New Normal change branch maintenance policy 01/16/2020 05:09 PM GROMACS - 2021
3304 GROMACS Bug New Normal Failure in Log Output for Expanded Ensemble Weights using Simulated Tempering in GROMACS 2019.5 Michael Shirts 01/16/2020 04:46 PM GROMACS - 2019.6
3145 GROMACS Task New Normal gmxapi.mdrun needs improved (and public) interface for attaching an MD extension. Eric Irrgang 01/16/2020 04:31 PM GROMACS - 2021-refactoring
3229 GROMACS Task New Normal Move checkpointing to the beginning of the MD step 01/16/2020 04:31 PM GROMACS - 2021-infrastructure-stable
3301 GROMACS Bug New Normal pdb2gmx adding hydrogen 01/15/2020 10:17 PM
3240 GROMACS Bug New Normal segv with GPU DD direct communication with GPU update and -dlb off 01/15/2020 06:16 PM
3300 GROMACS Task New Normal Abandon docs/OpenCLTODOList.txt? 01/15/2020 02:46 PM
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 01/14/2020 03:44 PM
3041 GROMACS Task New Normal Remove workaround for gcc bug 58265 01/14/2020 12:29 PM
3242 GROMACS Feature New Normal Please do not remove the -nsteps flag 01/13/2020 05:40 PM
3285 GROMACS Feature New Normal Run simulations from the same tpr file with different random seeds 01/13/2020 04:31 PM GROMACS - 2021
3294 GROMACS Bug New Normal multiple tests fail on fedora 31 Paul Bauer 01/11/2020 11:27 AM
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/10/2020 12:06 PM
3289 GROMACS Task New Normal Distinguish identifying and non-identifying inputs to API operations. Eric Irrgang 01/10/2020 11:30 AM
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/10/2020 11:29 AM
2698 GROMACS Task New Normal gmxapi documentation integration 01/10/2020 11:29 AM
3152 GROMACS Feature New Normal Infrastructure and patterns for expressing public interfaces 01/09/2020 05:19 PM GROMACS - 2021-infrastructure-stable
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/09/2020 03:18 PM
1347 GROMACS Feature New Normal future of tables Berk Hess 01/09/2020 02:37 PM GROMACS - future
3252 GROMACS Task New Normal Remove support for 32 bit architectures 01/09/2020 02:03 PM
3286 GROMACS Feature New Low Optionally skip initial coordinates from being written to output coordinates 01/08/2020 05:47 PM GROMACS - 2021
3283 GROMACS Feature New Normal Support for the string method with swarms of trajectories in GROMACS 01/08/2020 05:25 PM GROMACS - 2021
3284 GROMACS Bug New Normal gmx msd cannot output two xvg files as suggested by command line option Christian Blau 01/08/2020 04:50 PM GROMACS - 2021-infrastructure-stable
3281 GROMACS Bug New Normal Test data directory GMX_RELEASE_ASSERT triggers 01/06/2020 08:07 PM
3279 GROMACS Task New Normal Provide more advice for building client software 01/02/2020 01:04 PM
3277 GROMACS Feature New Normal Allow testing feature that is partly implemented 12/31/2019 12:44 PM GROMACS - 2021
2816 GROMACS Feature New High GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Alan Gray 12/30/2019 10:33 AM GROMACS - 2021-infrastructure-stable
2169 GROMACS Task New Normal remove 'continuation' mdp option 12/29/2019 10:31 AM GROMACS - 2021
3272 GROMACS Task New Normal Port complete CI testing to Gitlab Paul Bauer 12/28/2019 12:21 PM GROMACS - 2020.1
3275 GROMACS Task New Normal Document Gitlab CI instead of Jenkins and releng Paul Bauer 12/28/2019 12:21 PM GROMACS - 2020.1
2660 GROMACS Task New Low rework OpenCL nbnxn kernel constants Szilárd Páll 12/28/2019 10:53 AM GROMACS - future
2723 GROMACS Task New Normal Update mdrun-performance.rst to clearly express the nature of task Joe Jordan 12/28/2019 10:52 AM GROMACS - 2020.1
2728 GROMACS Bug New Normal Fix NB kernel picking 12/28/2019 10:51 AM GROMACS - 2020.1
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM GROMACS - future
2798 GROMACS Bug New Normal Default mpi rank number fails when there are 16 cores and 3 gpus Berk Hess 12/28/2019 10:41 AM GROMACS - 2020.1
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 12/28/2019 10:40 AM GROMACS - 2021
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 12/28/2019 10:36 AM
3274 GROMACS Bug New Normal Remove ARM NEON SIMD 12/28/2019 07:53 AM GROMACS - 2021-infrastructure-stable
3273 GROMACS Bug New Normal gmxapi setup.py complains too much 12/27/2019 06:42 PM GROMACS - 2021-infrastructure-stable
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 12/27/2019 04:41 PM GROMACS - 2021
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
2695 GROMACS Task New Low bonded GPU module timing 12/27/2019 04:40 PM GROMACS - 2021
2686 GROMACS Task New Normal add tests for gpu bonded interactions 12/27/2019 04:40 PM GROMACS - 2021
2889 GROMACS Task New Normal update grompp warnings for brevity, usefulness and actionability Mark Abraham 12/27/2019 04:38 PM GROMACS - future
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