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Fix parsing list[openmm.unit.Quantity] and parse openmm.Vec3 #36

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merged 2 commits into from
Feb 1, 2024

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@mattwthompson mattwthompson commented Feb 1, 2024

Description

Resolves #35

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Explicitly deal with the special case of list[openmm.unit.Quantity]
  • Attempt to convert openmm.Vec3 to numpy.ndarray

Status

  • Ready to go

mattwthompson added a commit to openforcefield/status that referenced this pull request Feb 1, 2024
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mattwthompson commented Feb 1, 2024

Seems to not break our infrastructure: openforcefield/status#58

Nor OpenFE's: OpenFreeEnergy/openfe#697 / OpenFreeEnergy/gufe#284

@mattwthompson mattwthompson marked this pull request as ready for review February 1, 2024 21:36
@mattwthompson mattwthompson merged commit 02bc96b into main Feb 1, 2024
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Successfully merging this pull request may close these issues.

ArrayQuantity.validate_type chokes on list[openmm.unit.Quantity[openmm.Vec3]]
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