Merge pull request #48 from pyscal/add_reps

Add reps

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 3.2.6
+current_version = 3.2.7
 commit = True
 tag = True
 

setup.py

@@ -7,7 +7,7 @@
 
 setup(
     name='pyscal3',
-    version='3.2.6',
+    version='3.2.7',
     author='Sarath Menon',
     author_email='[email protected]',
     description='Python library written in C++ for calculation of local atomic structural environment',

src/pyscal3/structure_creator.py

@@ -126,6 +126,9 @@ def make_crystal(structure,
     box[1] = repetitions[1]*np.array(box[1])
     box[2] = repetitions[2]*np.array(box[2])
 
+    #finally, add repetitions to sdict
+    sdict['repetitions'] = repetitions
+
     if return_structure_dict:
         return patoms, box, sdict
 
@@ -177,13 +180,13 @@ def general_lattice(positions,
                     }
                 }
             }
-
-    atoms, box = make_crystal("custom", lattice_constant=lattice_constant,
+    
+    atoms, box, sdict_mod = make_crystal("custom", lattice_constant=lattice_constant,
         repetitions=repetitions, noise=noise, element=element,
-        structures=sdict)
+        structures=sdict, return_structure_dict=True)
 
     if return_structure_dict:
-        return atoms, box, sdict
+        return atoms, box, sdict_mod
 
     return atoms, box