Merge pull request #165 from pyscal/add_repetitions_for_readin

Add repetitions for reading

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.9.14
+current_version = 0.9.15
 commit = True
 tag = False
 

CITATION.cff

@@ -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

atomrdf/structure.py

@@ -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
@@ -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
     -------
@@ -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,

setup.py

@@ -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',