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Updates to NAGL partial charge handling #23

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timbernat opened this issue Oct 18, 2024 · 0 comments
Open
4 of 5 tasks

Updates to NAGL partial charge handling #23

timbernat opened this issue Oct 18, 2024 · 0 comments
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enhancement New feature or request external dependency Refactors based on relationship to an outside package

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@timbernat
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timbernat commented Oct 18, 2024

Updates to the OpenFF toolkit NAGLToolkitWrapper have made using the NAGL GNN charge model easier than ever, and have provided newer versions of this charge model which are publically available. The polymerist wrappers on top of this are in need of a handful of updates in turn, namely:

  • Deprecating the manual load of a GNNModel object in favor of openff.toolkit.utils.nagl_wrapper.NAGLToolkitWrapper
    • Deprecating the auxiliary openff.nagl_models import
  • Making the nagl dependency entirely optional, and adding an asserting for the presence of the openff.nagl package to those modules which require it
  • Updating the required version of openff-nagl to 0.4.0 in conda dependencies
    • Updating the default model used by the NAGL MolCharger subclass from RC2 to RC3
@timbernat timbernat added the enhancement New feature or request label Oct 18, 2024
@timbernat timbernat self-assigned this Oct 18, 2024
@timbernat timbernat added the external dependency Refactors based on relationship to an outside package label Oct 18, 2024
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enhancement New feature or request external dependency Refactors based on relationship to an outside package
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