LICENSE
MANIFEST.in
README.md
setup.py
atomrdf/__init__.py
atomrdf/encoder.py
atomrdf/graph.py
atomrdf/json_io.py
atomrdf/mp.py
atomrdf/namespace.py
atomrdf/ontology.py
atomrdf/properties.py
atomrdf/query.py
atomrdf/stores.py
atomrdf/utils.py
atomrdf/visualize.py
atomrdf.egg-info/PKG-INFO
atomrdf.egg-info/SOURCES.txt
atomrdf.egg-info/dependency_links.txt
atomrdf.egg-info/not-zip-safe
atomrdf.egg-info/requires.txt
atomrdf.egg-info/top_level.txt
atomrdf/build/__init__.py
atomrdf/build/buildutils.py
atomrdf/build/bulk.py
atomrdf/build/defect.py
atomrdf/data/dft_template.yml
atomrdf/data/element.yml
atomrdf/data/md_template.yml
atomrdf/data/prov.rdf
atomrdf/datamodels/__init__.py
atomrdf/datamodels/activity.py
atomrdf/datamodels/basemodels.py
atomrdf/datamodels/dataset.py
atomrdf/datamodels/physicalquantities.py
atomrdf/datamodels/structure.py
atomrdf/datamodels/structure_io.py
atomrdf/datamodels/transform.py
atomrdf/datamodels/defects/__init__.py
atomrdf/datamodels/defects/complex.py
atomrdf/datamodels/defects/dislocation.py
atomrdf/datamodels/defects/grainboundary.py
atomrdf/datamodels/defects/pointdefects.py
atomrdf/datamodels/defects/stackingfault.py
atomrdf/datamodels/workflow/__init__.py
atomrdf/datamodels/workflow/algorithm.py
atomrdf/datamodels/workflow/dof.py
atomrdf/datamodels/workflow/ensemble.py
atomrdf/datamodels/workflow/method.py
atomrdf/datamodels/workflow/operations.py
atomrdf/datamodels/workflow/potential.py
atomrdf/datamodels/workflow/property.py
atomrdf/datamodels/workflow/software.py
atomrdf/datamodels/workflow/workflow.py
atomrdf/datamodels/workflow/xcfunctional.py
atomrdf/io/__init__.py
atomrdf/io/workflow_parser.py
atomrdf/parsers/__init__.py
atomrdf/parsers/pyiron.py
atomrdf/transform/__init__.py
atomrdf/transform/transform.py
tests/test_dataset.py
tests/test_encoder_and_write.py
tests/test_graph.py
tests/test_network.py
tests/test_qe.py
tests/test_rotate.py
tests/test_store.py
tests/test_structure.py
tests/test_structuregraph.py
tests/test_visualise.py
tests/test_workflow.py