Added _quadrant_integral function in CrystalNN #3974
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janosh
suggested changes
Aug 5, 2024
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@nisse3000 this looks good to me! could you fix the 3 failing TestCrystalNN cases?
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| return (area1 - area2) / (0.25 * math.pi * radius**2) | ||
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| @staticmethod |
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can you add a link to your issue to the _semicircle_integral doc string for later reference?
also, would be good to type-hint both the old and your new method
…ith old semicircle function, and type-hinted functions
janosh
reviewed
Aug 7, 2024
| Returns: | ||
| bool: Whether this site contains a certain list of elements | ||
| boolean: Whether this site contains a certain list of elements |
janosh
reviewed
Aug 7, 2024
| # Update any user preference elemental radii | ||
| if el_radius_updates: | ||
| self.el_radius |= el_radius_updates | ||
| self.el_radius.update(el_radius_updates) |
janosh
reviewed
Aug 7, 2024
| the derived parameters from 'Atoms Sizes and Bond Lengths in Molecules | ||
| and Crystals' (O'Keeffe & Brese, 1991). The estimate is based on two | ||
| experimental parameters: r and c. The value for r is based off radius, | ||
| experimental parameters: r and c. The value for r is based off radius, |
Signed-off-by: Shyue Ping Ong <[email protected]>
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Addresses Issue #3973