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More robust and concise OpenFF MolCharger dependency management #31

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11 tasks done
timbernat opened this issue Nov 20, 2024 · 0 comments
Open
11 tasks done

More robust and concise OpenFF MolCharger dependency management #31

timbernat opened this issue Nov 20, 2024 · 0 comments
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enhancement New feature or request planned-feature Changes or additons which are planned by the developer(s)

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@timbernat
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timbernat commented Nov 20, 2024

The current dependency structure and attribute registration of the mdtools.openfftools subpackage is somewhat of a hodge-podge, and to an extent reinvents. Also, for the future it would be nice if all features of polymerist which require parts of the OpenFF stack could be sequestered and controlled within this subpackage, to better control dependencies and allow for the OpenFF dependency to be optional; this is a major barrier to registration of polymerist on PyPi.

  • Implement checkers and decorators for enforcing package requirements (similar to openff.utilities)
    • Add support for custom Exception raised for missing packages
    • Add support for wrapping around methods as well as functions
    • Write units tests for these
  • Separate ToolkitWrapper registration case-by-case with import-awareness
    • Make unit tests aware of missing packages (should not fail due to missing package or license, but reduce number of tests)
    • Recast MolCharger in terms of register_abstract_class_attr decorator
    • Have MolCharger implementations rely directly on respective ToolkitWrappers, rather than on the GLOBAL_TOOLKIT_REGISTRY
  • Write unit tests for MolCharger subclasses
    • Method name application
    • Partial_charge attr creation
@timbernat timbernat self-assigned this Nov 20, 2024
@timbernat timbernat added enhancement New feature or request planned-feature Changes or additons which are planned by the developer(s) labels Nov 20, 2024
@timbernat timbernat changed the title More robust and concise OpenFf dependency management More robust and concise OpenFF dependency management Nov 21, 2024
@timbernat timbernat changed the title More robust and concise OpenFF dependency management More robust and concise OpenFF MolCharger dependency management Nov 21, 2024
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