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Remove OpenMM dependency from submodules #1

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bbye98 opened this issue Oct 6, 2023 · 3 comments
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Remove OpenMM dependency from submodules #1

bbye98 opened this issue Oct 6, 2023 · 3 comments
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@bbye98
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bbye98 commented Oct 6, 2023

In the algorithm and analysis submodules, the unit conversions and handling should be transitioned from openmm.unit to pint. However, functions and methods that accept openmm.unit.Quantity objects should retain their type hints (change unit.Quantity to "openmm.unit.Quantity") and unit conversions (change isinstance(data, unit.Quantity) to type(data).__name__ == "Quantity").

In the openmm submodules, no changes are necessary since openmm is a required dependency.

@bbye98
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bbye98 commented Oct 19, 2023

The pint.UnitRegistry() should probably be defined either in the base __init__.py file or the __init__.py file for the analysis submodule.

@pw0908
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pw0908 commented Oct 19, 2023

For my own reference:

  • Fix openmm.app dependency in topology.py

@bbye98 bbye98 mentioned this issue Dec 27, 2023
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bbye98 commented Dec 27, 2023

Consolidated into issue #4 as part of the MDHelper 1.1.0 release.

@bbye98 bbye98 closed this as completed Dec 27, 2023
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