Issue #, if available:
fixes #969
Description of changes:
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.
Testing done:
will be adding the test
Merge Checklist
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Issue #, if available: fixes #969 Description of changes: 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. Testing done: will be adding the test
Merge Checklist
Put an
x
in the boxes that apply. You can also fill these out after creating the PR. If you're unsure about any of them, don't hesitate to ask. We're here to help! This is simply a reminder of what we are going to look for before merging your pull request.General
Tests
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