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Integration of the Sphere with Maximum Determinant Points #237

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PaulWAyers opened this issue Feb 1, 2024 · 1 comment
Open

Integration of the Sphere with Maximum Determinant Points #237

PaulWAyers opened this issue Feb 1, 2024 · 1 comment
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future feature New feature that is coming soon good first issue Good for newcomers

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@PaulWAyers
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It came up yesterday in discussions whether there might be alternatives to spherical designs and Lebedev-style quadrature on the sphere. An alternative, with nonequal but always positive weights, is the maximum determinant stategy.

Up to a degree of 200, the points/weights are available here.

Incidentally, the same web page has one spherical design beyond what we have right now, for degree 325.

This isn't an especially high priority, but is a nice starter issue and something fun to play with.

@PaulWAyers PaulWAyers added the good first issue Good for newcomers label Feb 1, 2024
@Ali-Tehrani
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Ali-Tehrani commented Feb 1, 2024

Note that when someone adds the new grid, they should also change MANIFEST.in to include the data files when installing and to also change the tests in test_atomgrid.py and test_molgrid.py. This can be easily done since it uses @pytest.mark.parameterize

@PaulWAyers PaulWAyers added the future feature New feature that is coming soon label Feb 2, 2024
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