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@janbridley janbridley commented Jan 15, 2025

Description

This PR consists of a few QOL changes before the beta version is released to the group. It streamlines the export of boxes to Freud/HOOMD and adds conditional tests for interoperability with those packages.

I also properly doctested the RST source, using pytest-doctestplus instead of Sybil because I found it to be more straightforward. The doctest optionflags do not behave 1:1 identical to standard doctest, but the simplicity of this approach makes up for it in my estimation. I also improved on the test fixtures so the example_file.cif path is the same in all doctests.

Finally, I added sphinx-notfound-page and sphinx-copybutton, as it makes the docs a little easier to use.

  • Add integration tests (Freud)
  • Properly doctest QuickStart.rst
  • Update CifFile.cell to return boxes in the [Lx, Ly, Lz, ...] format

Motivation and Context

Resolves #14

Types of Changes

  • Documentation update
  • Bug fix
  • New feature
  • Breaking change1

1The change breaks (or has the potential to break) existing functionality and should be merged into the breaking branch

Checklist:

  • I am familiar with the Development Guidelines
  • The changes introduced by this pull request are covered by existing or newly introduced tests.
  • I have updated the changelog and added my name to the credits.

@janbridley janbridley marked this pull request as ready for review January 16, 2025 03:03
@janbridley janbridley changed the title Tests/integration Improve Freud integration Jan 16, 2025
@janbridley janbridley merged commit 9dcadf9 into main Jan 16, 2025
8 checks passed
@janbridley janbridley deleted the tests/integration branch December 8, 2025 00:41
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Use sybil to validate that code examples run without errors.

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