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Made some changes to the documentation of slab consistent bulk generator #151

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7 changes: 6 additions & 1 deletion carmm/build/slab_consistent_bulk_generator.py
Original file line number Diff line number Diff line change
Expand Up @@ -26,17 +26,22 @@ def bulk_identifier(slab, cutoff_distance=10.0):
properties." Physical Review B 103.19 (2021): 195426.

How this functionality works:

1. the difference between the x,y and z coordinates of an atom and its corresponding periodic image will be a linear
combination of the cell vectors a,b and c.

2. This idea is extended here in case of a slab model where the linear combination check
is considered only w.r.t to the a and b vectors

Args:

- slab: ASE Atoms object representing the slab structure
- cutoff_distance: Cutoff distance for identifying neighboring atoms (default is 10.0). This will be used to

- cutoff_distance: Cutoff distance for identifying neighboring atoms (default is 10.0).\n This will be used to
perform further checks on atoms which satisfy the condition of linear combination.

Returns:

- ASE Atoms object representing the new bulk structure
"""
from ase.build.tools import sort
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