From 3e89a8fde1a6ab385c6fe891216d131345f8b27c Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Tue, 10 Sep 2024 16:35:03 -0700 Subject: [PATCH] update: rename function --- src/py/mat3ra/made/tools/build/passivation/builders.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/py/mat3ra/made/tools/build/passivation/builders.py b/src/py/mat3ra/made/tools/build/passivation/builders.py index 696594e9..dd383d04 100644 --- a/src/py/mat3ra/made/tools/build/passivation/builders.py +++ b/src/py/mat3ra/made/tools/build/passivation/builders.py @@ -197,9 +197,9 @@ def _get_passivant_coordinates( return passivant_coordinates - def get_coordination_numbers(self, material: Material): + def get_unique_coordination_numbers(self, material: Material): """ - Get the coordination numbers for all atoms in the material. + Get unique coordination numbers for all atoms in the material for current builder parameters. Args: material (Material): The material object. @@ -211,5 +211,4 @@ def get_coordination_numbers(self, material: Material): coordination_numbers = set( get_coordination_numbers(material=material, cutoff=self.build_parameters.shadowing_radius) ) - print("coordination numbers:", coordination_numbers) return coordination_numbers