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# Project Tracker Status Priority Subject Assignee Updated Target version
1653 GROMACS Feature New Normal Decide how to represent multiple lambda states in the .top file and how to parse them Michael Shirts 06/05/2018 03:58 PM
1652 GROMACS Feature New Normal Decide how to represent multiple lambda states internally Michael Shirts 06/05/2018 03:58 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
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
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
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
1339 GROMACS Bug New Normal Center of mass drift with Nose-Hoover, MTTK and md-vv Michael Shirts 06/18/2015 08:53 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
1303 GROMACS Feature New Normal Adding lambda dependent distance for pull code Michael Shirts 07/11/2016 08:18 PM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 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
1137 GROMACS Feature New Normal Proposal for integrator framework (do_md) in future GROMACS Michael Shirts 02/21/2017 12:48 AM GROMACS - future
3392 GROMACS Task New Low Unify box correction for modular simulator Pascal Merz 02/21/2020 11:23 PM GROMACS - 2021-infrastructure-stable
3389 GROMACS Bug Fix uploaded Normal Catch need for t_graph in modular simulator more gracefully Pascal Merz 02/21/2020 07:36 AM GROMACS - 2020.1
3388 GROMACS Bug Fix uploaded Normal NMR restraints not working in modular simulator Pascal Merz 02/21/2020 07:36 AM GROMACS - 2020.1
3383 GROMACS Bug Fix uploaded Normal Skewed box correction not happening in non-DD modular simulator Pascal Merz 02/21/2020 07:35 AM GROMACS - 2020.1
3363 GROMACS Feature New Normal Improve FEP testing Pascal Merz 01/30/2020 05:06 AM GROMACS - 2021-infrastructure-stable
3380 GROMACS Bug New Normal IBM VSX checks fail with gcc-10 Paul Bauer 02/15/2020 03:54 AM
3361 GROMACS Task New Normal Gitlab source archive contains files from build directory Paul Bauer 01/29/2020 05:28 PM GROMACS - 2020.1
3333 GROMACS Bug New Normal Assertion failure when trying to get unit test help Paul Bauer 01/22/2020 04:37 PM GROMACS - 2020.1
3331 GROMACS Task New Normal Run physical validation tests in Gitlab Paul Bauer 01/22/2020 10:06 AM GROMACS - 2021-refactoring
3302 GROMACS Bug Fix uploaded Normal source tarball modified flag does not get updated in an existing build tree Paul Bauer 01/16/2020 02:32 PM GROMACS - 2020.1
3294 GROMACS Bug New Normal multiple tests fail on fedora 31 Paul Bauer 01/22/2020 09:55 AM
3275 GROMACS Task New Normal Document Gitlab CI instead of Jenkins and releng Paul Bauer 12/28/2019 12:21 PM GROMACS - 2020.1
3272 GROMACS Task New Normal Port complete CI testing to Gitlab Paul Bauer 12/28/2019 12:21 PM GROMACS - 2020.1
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
3203 GROMACS Task Accepted Normal Tools should check that input is valid when first using it Paul Bauer 12/03/2019 05:26 PM GROMACS - 2021-infrastructure-stable
3116 GROMACS Bug New Normal regressiontests/freeenergy core dumps on ppc64le Paul Bauer 10/04/2019 10:52 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
3035 GROMACS Task New Normal Provide central logger in wrapper binary Paul Bauer 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
2916 GROMACS Task New Normal Decide future of symtab Paul Bauer 09/06/2019 02:35 PM GROMACS - 2021-infrastructure-stable
2854 GROMACS Bug New Normal OnlineHelpUnitTests segfaults on s390x with gcc-9.0.1 Paul Bauer 02/04/2019 11:17 AM
2853 GROMACS Bug New Normal EwaldUnitTests segfault on armv7hl with gcc-9.0.1 Paul Bauer 02/04/2019 05:34 PM
2833 GROMACS Task New Normal Update topology datastructures Paul Bauer 12/02/2019 01:43 PM GROMACS - 2021-infrastructure-stable
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2733 GROMACS Bug Blocked, need info Normal MdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5 Paul Bauer 01/17/2020 08:40 AM
2603 GROMACS Task New Normal Add ability to properly check coordinate files during testing Paul Bauer 10/15/2018 01:16 PM GROMACS - future
2483 GROMACS Bug New Low gmx dump writes mdp files that can not be parsed by grompp Paul Bauer 10/08/2018 10:50 AM GROMACS - future
2396 GROMACS Task New Normal Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation Paul Bauer 12/02/2019 01:24 PM GROMACS - 2021-infrastructure-stable
2383 GROMACS Task New Normal Add JSON interface to write and read files Paul Bauer 01/16/2018 02:01 PM GROMACS - future
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/29/2020 03:59 PM
1786 GROMACS Task New Normal Python style standards in developer docs Peter Kasson 12/26/2019 03:15 PM
2621 GROMACS Task New Normal Fine-Grained API to Describe Force Calculation and Neighbourhood Search Prashanth Kanduri 08/22/2018 11:36 AM GROMACS - future
2595 GROMACS Task New Normal Reusable Utilities for Schedules Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2594 GROMACS Feature New Normal Multi-level GMX API Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2574 GROMACS Feature New Normal iForceSchedule Abstraction Prashanth Kanduri 03/29/2019 05:20 PM GROMACS - future
996 GROMACS Task New Normal C++ MPI Framework Roland Schulz 07/14/2014 11:53 AM GROMACS - future
1030 GROMACS Feature Fix uploaded Low adding -tu option to some analysis tools Rossen Apostolov 07/11/2016 08:22 PM
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