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Updated
Target version
3439
GROMACS
Feature
New
Normal
Optimize successive simulation segments
03/11/2020 01:42 PM
3414
GROMACS
Bug
Closed
Normal
duplicate keys in .gitlab-ci.yml
Eric Irrgang
03/09/2020 05:56 PM
3402
GROMACS
Feature
New
Normal
Clarify distinction between public API documentation and developer docs.
02/26/2020 04:16 PM
GROMACS - 2021-infrastructure-stable
3401
GROMACS
Feature
New
Normal
Policy and procedure for installed headers (public API)
02/26/2020 04:17 PM
GROMACS - 2021-infrastructure-stable
3395
GROMACS
Feature
Feedback wanted
Normal
Consider scripted composition of Dockerfiles
03/16/2020 12:16 PM
3394
GROMACS
Feature
New
Normal
improve gmxapi error handling
Eric Irrgang
02/24/2020 11:45 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
3379
GROMACS
Feature
New
Normal
C++ API for simulation input and output
02/28/2020 10:38 AM
GROMACS - 2021-infrastructure-stable
3376
GROMACS
Bug
Closed
Normal
gmxapi.commandline_operation is not helpful when an invalid executable is provided
Eric Irrgang
03/11/2020 04:04 PM
GROMACS - 2021-infrastructure-stable
3374
GROMACS
Feature
New
Normal
SimulationInput abstraction
03/03/2020 05:32 PM
GROMACS - 2021-refactoring
3300
GROMACS
Task
New
Normal
Abandon docs/OpenCLTODOList.txt?
01/15/2020 02:46 PM
3297
GROMACS
Task
Resolved
Normal
Require gcc > 5
04/30/2020 11:00 AM
GROMACS - 2021-infrastructure-stable
3295
GROMACS
Feature
New
Normal
Expand gmxapi.modify_input use cases.
Eric Irrgang
01/16/2020 05:13 PM
GROMACS - 2021-refactoring
3290
GROMACS
Task
Resolved
Normal
Require CMake >= 3.12
04/14/2020 02:45 PM
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
3288
GROMACS
Feature
New
Normal
Use build system infrastructure instead of custom scripts to manage API levels.
02/26/2020 04:16 PM
GROMACS - 2021-infrastructure-stable
3279
GROMACS
Task
New
Low
Provide more advice for building client software
03/02/2020 11:54 AM
3273
GROMACS
Bug
New
Normal
gmxapi setup.py complains too much
12/27/2019 06:42 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
3270
GROMACS
Bug
Closed
Normal
gmxapi Python package installation may have unsatisfied cmake package dependency
Eric Irrgang
12/29/2019 10:30 AM
GROMACS - 2020
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
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
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