Add partial support for Ahrens-Beylkin angular grids#317
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Pull request overview
This PR extends the angular-grid infrastructure to recognize an additional precomputed grid family (“ahrens_beylkin”) and wires it through AngularGrid/AtomGrid usage and test coverage.
Changes:
- Added Ahrens–Beylkin degree/size mappings and caching support in
AngularGrid. - Expanded existing atomic-grid and angular-grid tests to exercise the new
method="ahrens_beylkin"option. - Updated
AtomGriddocstrings to list the newly supported method(s).
Reviewed changes
Copilot reviewed 4 out of 60 changed files in this pull request and generated 7 comments.
| File | Description |
|---|---|
src/grid/angular.py |
Adds Ahrens–Beylkin mappings/caching and hooks resource loading for the new method. |
src/grid/atomgrid.py |
Updates method option documentation to include maxdet and ahrens_beylkin. |
src/grid/tests/test_atomgrid.py |
Extends AtomGrid test parametrizations to include ahrens_beylkin. |
src/grid/tests/test_angular.py |
Adds/extends integration and orthogonality tests to include ahrens_beylkin. |
Comments suppressed due to low confidence (1)
src/grid/tests/test_angular.py:180
- Spelling: "Concert" should be "Convert".
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| elif method == "ahrens_beylkin": | ||
| dict_degrees, dict_npoints = AHRENS_BEYLKIN_DEGREES, AHRENS_BEYLKIN_NPOINTS | ||
| file_path = "grid.data.ahrens_beylkin" |
| else: | ||
| raise ValueError( | ||
| f"Method {method} is not supported, choose 'lebedev', 'spherical' or 'maxdet'" | ||
| f"Method {method} is not supported, choose 'lebedev', 'spherical', or 'maxdet' or 'ahrens_beylkin'" |
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| Method for constructing the angular grid. Options are "lebedev" (for Lebedev-Laikov), | ||
| "spherical" (for symmetric spherical t-design), maxdet (for maximum determinant grids), | ||
| and "ahrens_beylkin" (for Ahrens-Beylkin grids). |
| from scipy.integrate import trapezoid | ||
|
|
||
| from grid.angular import LEBEDEV_DEGREES, SPHERICAL_DEGREES, MAX_DET_DEGREES, AngularGrid | ||
| from grid.angular import LEBEDEV_DEGREES, SPHERICAL_DEGREES, MAX_DET_DEGREES, AHRENS_BEYLKIN_DEGREES, AngularGrid |
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| @pytest.mark.parametrize("degree", [5, 10, 100]) | ||
| @pytest.mark.parametrize("method", ["lebedev", "spherical", "maxdet", "ahrens_beylkin"]) | ||
| def test_integration_of_spherical_harmonic_up_to_degree(degree, method): | ||
| r"""Test integration of spherical harmonic is accurate.""" | ||
| grid = AngularGrid(degree=degree, method=method) |
| degree = 88 * 2 | ||
| grid = AngularGrid(degree=degree, method="spherical") | ||
| grid = AngularGrid(degree=degree, method=method) | ||
| # Concert to spherical coordinates from Cartesian. |
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PaulWAyers
approved these changes
Jul 3, 2026
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Looks good to me. Thanks @marco-2023
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This PR adds all Ahrens-Beylkin in https://github.com/wavefunction91/IntegratorXX/tree/master
These are incomplete.