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?
| @@ -4075,6 +4075,35 @@ def _semicircle_integral(dist_bins, idx): | |||
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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
| @@ -1161,7 +1161,7 @@ def _is_in_targets(site, targets): | |||
| targets ([Element]) List of elements | |||
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| 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
| @@ -1218,7 +1218,7 @@ def __init__( | |||
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| # 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
| @@ -1984,7 +1984,7 @@ def get_okeeffe_distance_prediction(el1, el2): | |||
| """Get an estimate of the bond valence parameter (bond length) using | |||
| 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, | |||
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Addresses Issue #3973