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# Project Tracker Status Priority Subject Assignee Updated Target version
3331 GROMACS Task New Normal Run physical validation tests in Gitlab Paul Bauer 01/22/2020 10:06 AM GROMACS - 2021-refactoring
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
3328 GROMACS Feature New Normal Testing framework for task assignment 01/22/2020 09:48 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 01/22/2020 09:41 AM GROMACS - 2021-refactoring
3324 GROMACS Task New Normal Rework CMake handling of GPU code 01/22/2020 09:52 AM GROMACS - 2021-refactoring
3309 GROMACS Bug New Normal -reprod: checkpoint reading bug and general considerations 01/22/2020 02:00 PM
3308 GROMACS Task New Normal GPU update-constraints: Cycle counting for GPU launches 01/23/2020 11:54 AM GROMACS - 2021-infrastructure-stable
3307 GROMACS Feature New Normal General interface for communication between simulation ranks 01/22/2020 03:22 PM GROMACS - 2021-refactoring
3306 GROMACS Task New Normal Document gmx dos tool more clearly Christian Blau 01/20/2020 02:31 PM GROMACS - future
3305 GROMACS Bug New Normal Case gives FPE with Debug build when GPU update is enabled 01/21/2020 05:44 PM
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
3301 GROMACS Bug New Normal pdb2gmx adding hydrogen 01/15/2020 10:17 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
3295 GROMACS Feature New Normal Expand gmxapi.modify_input use cases. Eric Irrgang 01/16/2020 05:13 PM GROMACS - 2021-refactoring
3294 GROMACS Bug New Normal multiple tests fail on fedora 31 Paul Bauer 01/22/2020 09:55 AM
3290 GROMACS Task New Normal Require CMake >= 3.12 01/17/2020 10:29 AM GROMACS - 2021-refactoring
3289 GROMACS Task New Normal Distinguish identifying and non-identifying inputs to API operations. Eric Irrgang 01/10/2020 11:30 AM
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/23/2020 01:16 PM
3285 GROMACS Feature New Normal Run simulations from the same tpr file with different random seeds 01/24/2020 03:05 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
3283 GROMACS Feature New Normal Support for the string method with swarms of trajectories in GROMACS 01/28/2020 11:04 AM GROMACS - 2021
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
3275 GROMACS Task New Normal Document Gitlab CI instead of Jenkins and releng Paul Bauer 12/28/2019 12:21 PM GROMACS - 2020.1
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
3272 GROMACS Task New Normal Port complete CI testing to Gitlab Paul Bauer 12/28/2019 12:21 PM GROMACS - 2020.1
3271 GROMACS Task New Normal Adopt PEP-518 for Python package build system configuration. 12/27/2019 03:07 PM GROMACS - 2021-infrastructure-stable
3268 GROMACS Task New Normal add more Intel driver recommendations 12/26/2019 04:39 PM
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
3264 GROMACS Task New Normal Break up MdrunMpiTests Paul Bauer 12/23/2019 11:44 AM GROMACS - 2021-infrastructure-stable
3263 GROMACS Bug New Normal Change dockerfile organization to have all builds in one file Paul Bauer 12/26/2019 08:32 AM GROMACS - 2020.1
3258 GROMACS Task New Normal GPU update-constraints: Enable free energy perturbation Artem Zhmurov 01/23/2020 11:54 AM GROMACS - 2021-infrastructure-stable
3256 GROMACS Task New Normal Remove -nsteps option from mdrun 12/19/2019 12:12 PM
3255 GROMACS Task New Normal Move benchmarking options from mdrun to a dedicated tool 12/19/2019 01:21 PM
3254 GROMACS Task New Normal Remove support for generation of virtual sites to replace aromatic rings in standard residues 12/19/2019 12:13 PM
3252 GROMACS Task New Normal Remove support for 32 bit architectures 01/09/2020 02:03 PM
3242 GROMACS Feature New Normal Please do not remove the -nsteps flag 01/13/2020 05:40 PM
3240 GROMACS Bug New Normal segv with GPU DD direct communication with GPU update and -dlb off 01/15/2020 06:16 PM
3239 GROMACS Bug New Normal GPU DD direct communication with GPU update error with RF 12/14/2019 05:15 PM
3236 GROMACS Task New Normal GPU update-constraints: Pulling support Artem Zhmurov 01/23/2020 11:53 AM GROMACS - 2021-infrastructure-stable
3235 GROMACS Task New Normal Run mdrun-test in parallel and make sure they tests test critical quantities like energy conservation Christian Blau 12/12/2019 03:46 PM GROMACS - 2021-infrastructure-stable
3233 GROMACS Bug New Normal clang-format incorrectly aligning altered function arguments 12/13/2019 12:41 PM
3229 GROMACS Task New Normal Move checkpointing to the beginning of the MD step 01/16/2020 04:31 PM GROMACS - 2021-infrastructure-stable
3228 GROMACS Bug New Normal gmxapi.commandline_operation should gracefully handle input/output file arguments Eric Irrgang 12/04/2019 03:27 PM GROMACS - 2021-infrastructure-stable
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