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Task #2894

Updated by Eric Irrgang 7 months ago

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 as described in #2893 requires a basic gmxapi.operation Python module
* FR2 as described in #2893 requires that Operations built with the wrappers in @gmxapi.operation@ should behave with correct execution dependency.
* FR3 as described in #2893 requires that Operation output can be chained to the input of other Operations.

Criteria for completion:
Demonstrate with chains of @commandline_operation@.

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