Commit 8b49594e authored by Ryan Morelock's avatar Ryan Morelock
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Incorrect handling of vdW_gap

parent 5bc552e8

vdW_structures/.vdW_heterostructure.py.swp

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−24 KiB

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vdW_structures/vdW_structure.py

+1 −1
Original line number Diff line number Diff line
@@ -22,7 +22,7 @@ class VdWStructure: 
        self.vdW_layers, self.layer_images, self.vdW_spacings = self.get_vdW_layers(structure)

        #print(self.vdW_layers, self.layer_images, self.vdW_spacings)

        

        if len(self.vdW_layers) == 1 and self.vdW_spacings[0] < self.minimum_vdW_gap:

        if len(self.vdW_layers) == 1:

            raise ValueError(f"No van der Waals layers found with a gap of {minimum_vdW_gap} Å.")

        

        self.structure = self.shift_to_vdW_gap(structure, self.vdW_layers, self.layer_images).get_sorted_structure()