Task #2045: API design and language bindings
Wrap importable Python code.
Provide basic tools for wrapping Python code to implement gmxapi compatible tools.
The wrappers provided in the
operation module are used to build basic built-in gmxapi functionality as well as user extensions. Future updates to gmxapi data flow, checkpointing, control flow, and interoperability should be engineered to have minimal impact on code expressed with the provided tools.
- FR1 requires a basic gmxapi.operation Python module
- FR2 requires that Operations built with the wrappers in
gmxapi.operationshould behave with correct execution dependency.
- FR3 requires that Operation output can be chained to the input of other Operations.
Criteria for completion:
Demonstrate with chains of