Conventions and utilities for Python Operations #208
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eirrgang
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Supports kassonlab#208 * Enumerate new work graph and Python operations. * Design notes on work graph grammar and semantics. * New object model and execution formalism. * Create gmx.operation module for base classes and/or tools to wrap Python functionality in gmxapi-compatible Operations.
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Users should be able to easily map arbitrary Python functions into work graphs. In order to allow serialization and remote dispatching, Python code needs to be loadable from a module, so a driver script can't easily provide arbitrary functions. But a user can put the function in a
.pyfile and the session launcher can import it. To make this easy, we should have a base class in the package that automatically fits the updated data flow and launch stuff being developed in #190.It is plausible that the driver script could be an importable module, such that a function defined in the driver script could be wrapped, but that could be a whole can of recursion worms that we shouldn't try to tackle right out of the gate.
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