It wouldn't be a bad idea to have a separate test files repository with prepared pyscf runs. Couple reasons:
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Our tests take a long time to run mostly because we are waiting for pyscf to do some PBC calculations.
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It's nice to have a set of example calculations, but we don't want to muddy up the repository and make it a large download.
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For performance testing, we also want to be able to test on large systems, but again pyscf is very slow.
It wouldn't be a bad idea to have a separate test files repository with prepared pyscf runs. Couple reasons:
Our tests take a long time to run mostly because we are waiting for pyscf to do some PBC calculations.
It's nice to have a set of example calculations, but we don't want to muddy up the repository and make it a large download.
For performance testing, we also want to be able to test on large systems, but again pyscf is very slow.