Merge pull request #162 from pyscal/add_plot3d

Add plot3d

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.9.11
+current_version = 0.9.12
 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: 0.9.11
+version: 0.9.12

atomrdf/structure.py

@@ -2569,3 +2569,16 @@ def copy_defects(self, parent_sample):
         if parent_sample is None:
             return
         self.graph.copy_defects(self.sample, parent_sample)
+
+    def plot3d(self, *args, **kwargs):
+        try:
+            from pyiron_atomistics.atomistics.structure.atoms import (
+                ase_to_pyiron,
+                pyiron_to_ase,
+            )
+        except ImportError:
+            raise ImportError("Please install pyiron_atomistics")
+        ase_structure = self.write.ase()
+        pyiron_structure = ase_to_pyiron(ase_structure)
+        return pyiron_structure.plot3d(*args, **kwargs)
+

setup.py

@@ -6,7 +6,7 @@
 
 setup(
     name='atomrdf',
-    version='0.9.11',
+    version='0.9.12',
     author='Abril Azocar Guzman, Sarath Menon',
     author_email='[email protected]',
     description='Ontology based structural manipulation and quering',