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Add repetitions for readin #165

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merged 2 commits into from
Aug 19, 2024
Merged

Add repetitions for readin #165

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cb14a7b
add possibility to add repetitions for reading in data
srmnitc Aug 19, 2024
7fd7029
Bump version: 0.9.14 → 0.9.15
srmnitc Aug 19, 2024
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2 changes: 1 addition & 1 deletion .bumpversion.cfg
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
[bumpversion]
current_version = 0.9.14
current_version = 0.9.15
commit = True
tag = False

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2 changes: 1 addition & 1 deletion CITATION.cff
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Expand Up @@ -19,4 +19,4 @@ url: 'https://atomrdf.pyscal.org'
license: "MIT"
repository-code: https://github.com/pyscal/atomRDF
type: software
version: 0.9.14
version: 0.9.15
6 changes: 6 additions & 0 deletions atomrdf/structure.py
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Expand Up @@ -738,6 +738,7 @@ def _read_structure(
basis_box=None,
basis_positions=None,
label=None,
repetitions=None,
):
"""
Read in structure from file or ase object
Expand Down Expand Up @@ -773,6 +774,9 @@ def _read_structure(

basis_positions: nX3 list, optional
specify the relative positions of atoms in the unit cell. Not required if lattice is provided

repetitions: tuple, optional
specify the number of repetitions of the unit cell in each direction. Default is None.

Returns
-------
Expand All @@ -789,6 +793,8 @@ def _read_structure(
datadict["box"] = basis_box
if basis_positions is not None:
datadict["positions"] = basis_positions
if repetitions is not None:
datadict["repetitions"] = repetitions

s = System(
filename,
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2 changes: 1 addition & 1 deletion setup.py
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Expand Up @@ -6,7 +6,7 @@

setup(
name='atomrdf',
version='0.9.14',
version='0.9.15',
author='Abril Azocar Guzman, Sarath Menon',
author_email='[email protected]',
description='Ontology based structural manipulation and quering',
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