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[v2]: Acceptance Testing for Numpy v2.0 #733

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@JacksonBurns JacksonBurns commented Mar 18, 2024

Using the first beta release of numpy 2.0 to test if we are compatible with it. Note that this PR should be rebased after merging #714, which will actually run all of the tests. Opening now so I don't forget.

Would resolve #516.

TODO: rebase this onto v2 once in a while to see if our upstream deps. figure out numpy v2 support.

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Sooooo scipy does not have any versions which work on the numpy beta releases, leading the actions runners to try and rebuild scipy locally (and erroring due to missing build dependencies). Even if this were to work, this is probably not an acceptable way to install Chemprop.

We are thoroughly blocked by upstream acceptance(s) of the new version.

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Latest blocker is rdkit, which needs to be re-compiled against v2.x of numpy.

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segfault... wait another couple weeks

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[TODO]: Add support for NumPy 2.0 (coming Early 2024)
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