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Updated atom_arrangement.py #985

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Closed

Updated atom_arrangement.py #985

wants to merge 1 commit into from

Commits on Jun 4, 2024

  1. Update atom_arrangement.py 

     defined the SiteType enum and AtomArrangementItem dataclass to handle the coordinates and site types, ensuring validations.
AtomArrangement Class:
 The class initializes with an empty list of sites.
Add Method: Adds a coordinate to the arrangement with a site type.
 Retrieves a list of coordinates for a given index.
 Rounds coordinates to the nearest multiple of the given resolution.
Factory Methods: Methods for creating square and rectangular lattice arrangements.
Demonstrates creating a square lattice with specified boundary points and lattice constant.
    @AbdullahKazi500
    AbdullahKazi500 authored Jun 4, 2024
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