diff --git a/.bumpversion.cfg b/.bumpversion.cfg index 8d3fd5a..473efd8 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -1,5 +1,5 @@ [bumpversion] -current_version = 0.9.11 +current_version = 0.9.12 commit = True tag = False diff --git a/CITATION.cff b/CITATION.cff index 20e2c05..ca3703f 100644 --- a/CITATION.cff +++ b/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 diff --git a/atomrdf/structure.py b/atomrdf/structure.py index 840b6f2..2fa1f27 100644 --- a/atomrdf/structure.py +++ b/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) + \ No newline at end of file diff --git a/setup.py b/setup.py index e2d527e..6e2bff9 100644 --- a/setup.py +++ b/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='sarath.menon@pyscal.org', description='Ontology based structural manipulation and quering',