Fix ALJ shape checking - Githubissues

glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

http://glotzerlab.engin.umich.edu/hoomd-blue

BSD 3-Clause "New" or "Revised" License

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Fix ALJ shape checking #1808

Closed joaander closed 1 month ago

joaander commented 1 month ago

Description

Correctly set the default rounding_radii and document that it is not required.

Motivation and context

Properly issue the error:

hoomd.error.IncompleteSpecificationError: For <class 'hoomd.md.pair.aniso.ALJ'> in TypeParameter shape for key B value for key vertices in index 0 in index 0 is required

instead of

ValueError: For <class 'hoomd.md.pair.aniso.ALJ'> in TypeParameter shape dictionary update sequence element #0 has length 3; 2 is required

when the user does not set the shape for a particle type.

Resolves #1805

How has this been tested?

I tested with the the reproducer in #1805.

Change log

Fixed:

* Issue a proper error message when `ALJ.shape` is not set for all particle types
  (`#1808 <https://github.com/glotzerlab/hoomd-blue/pull/1808>`__).

Checklist:

[x] I have reviewed the Contributor Guidelines.
[x] I agree with the terms of the HOOMD-blue Contributor Agreement.
[x] My name is on the list of contributors (sphinx-doc/credits.rst) in the pull request source branch.