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Clarify docstrings
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src/tinyff/atomsmithy.py

Lines changed: 4 additions & 3 deletions
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@@ -49,6 +49,7 @@ def build_general_cubic_lattice(prim_frpos: ArrayLike, prim_length: float, nrep:
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nrep
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The number of times to repeat the primitive cell along each dimension.
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The primitive cell will thus be repeated `nrep**3` times.
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The cell length of the resulting cubic cell will be `prim_length * nrep`.
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Returns
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-------
@@ -73,17 +74,17 @@ def build_general_cubic_lattice(prim_frpos: ArrayLike, prim_length: float, nrep:
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def build_cubic_lattice(prim_length: float, nrep: int):
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"""Build a simple cubic lattice with given cell length and number of repetitions."""
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"""Build a simple cubic lattice with given primitive cell length and number of repetitions."""
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return build_general_cubic_lattice([[0.0, 0.0, 0.0]], prim_length, nrep)
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def build_bcc_lattice(prim_length: float, nrep: int):
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"""Build a simple cubic lattice with given cell length and number of repetitions."""
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"""Build a simple cubic lattice with given primitive cell length and number of repetitions."""
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return build_general_cubic_lattice([[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], prim_length, nrep)
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def build_fcc_lattice(prim_length: float, nrep: int):
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"""Build a simple cubic lattice with given cell length and number of repetitions."""
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"""Build a simple cubic lattice with given primitive cell length and number of repetitions."""
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prim_frpos = [[0.0, 0.0, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
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return build_general_cubic_lattice(prim_frpos, prim_length, nrep)
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