Task #3145
Task #2045: API design and language bindings
gmxapi.mdrun needs improved (and public) interface for attaching an MD extension.
Description
The mdrun port from gmxapi 0.0.7 does not provide a mechanism for attaching a MD extension code, such as the restraint plugin, with the supported API. The sample_restraint plugin code needs to be updated to interact with the 0.1 API, but we at least need a helper function and additional syntax in gmxapi.simulation.mdrun to access the legacy functionality in the short term.
Related issues
History
#1 Updated by Eric Irrgang 9 months ago
- Related to Task #3133: Cookiecutter for sample_restraint added
#2 Updated by Eric Irrgang 7 months ago
- Tracker changed from Bug to Task
- Subject changed from gmxapi.mdrun does not have a clear way to attach an MD extension. to gmxapi.mdrun needs improved (and public) interface for attaching an MD extension.
- Parent task changed from #2893 to #2045
- Private changed from Yes to No
- Affected version deleted (
2020-beta1)
#3 Updated by Eric Irrgang 7 months ago
- Target version changed from 2020 to 2021-infrastructure-stable
This can be addressed entirely in GROMACS client code and does not require changes for 2020 rc1. Deferred to a post 0.1.0 gmxapi revision.
#4 Updated by Eric Irrgang 6 months ago
- Target version changed from 2021-infrastructure-stable to 2021-refactoring