Nanobind port: Order module #1281
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joaander
reviewed
Nov 5, 2024
joaander
requested changes
Nov 5, 2024
freud/order.py
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| @@ -206,58 +175,54 @@ def compute(self, orientations): | |||
| Args: | |||
| orientations (:math:`\left(N_{particles}, 3 \right)` :class:`numpy.ndarray`): | |||
| Orientation vectors for which to calculate the order parameter. | |||
| """ # noqa: E501 | |||
| """ # noqa: E501 | |||
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We should either increase the line length or reformat the docstrings to fit in the chosen length. noqa: E501 is commonly used throughout freud, so I opened #1292 to track work on this in a future PR.
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This has been fixed in the current PR. Other examples can be addressed in a later pass over the Nanobind branch: it should be possible to resolve all cases, but it's hard to know until we try.
|
Thanks for those fixes - I knew it must be possible to use std::copy in Cubatic.cc, but couldn't find the solution |
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
joaander
reviewed
Nov 5, 2024
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Description
Work toward converting the code to nano bind. Currently, the
freud/order/nematichas been 100% translated (with tests passing).Notes for reviewers:
SolidLiquidpreviously allowed passing non-integer solid_threshold values, which seem to have been cast into unsigned ints in the python->c translation. I'm not sure what the "ideal" behavior for this is, but in the interest of not modifying tests (which do supply an incorrect value) I have added some handling on the python side to floor the value and raise a warning.TODOs:
(blocked by clusters module)How Has This Been Tested?
No tests have been modified to ensure the user-facing behavior remains constant.
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