gmxapi data model


Basic data types, containers

Handles and Futures

Proxies and managed resources

Operations, factories, and data flow: declaration, definition, and initialization

Expressing inputs and outputs

Notes on data compatibility

Avoid dependencies

The same C++ symbol can have different bindings in each extension module, so don’t rely on C++ typing through bindings. Need schema for PyCapsules.

Adding gmxapi compatible Python bindings should not require dependency on gmxapi Python package. Compatibility through interfaces instead of inheritance.