.gitignore
README.rst
setup.py
.circleci/config.yml
client/README.rst
client/setup.py
client/examples/calculations/input.json
client/examples/molecules/ethane.smi
client/examples/molecules/hydrogen.xyz
client/openchemistry_client/calculations.py
client/openchemistry_client/client.py
client/openchemistry_client/molecules.py
docker/Dockerfile
docker/celery/Dockerfile
docker/celery/celery.env
docker/celery/config.json
examples/openchemistry.ipynb
examples/openchemistry_test.ipynb
examples/openchemistry_test.py
interface/README.md
interface/code.schema.json
interface/examples/chemml.json
interface/examples/nwchem.json
interface/examples/psi4.json
openchemistry/__init__.py
openchemistry/_application.py
openchemistry/_calculation.py
openchemistry/_cluster.py
openchemistry/_data.py
openchemistry/_girder.py
openchemistry/_jupyterhub.py
openchemistry/_molecule.py
openchemistry/_notebook.py
openchemistry/_singleton.py
openchemistry/_utils.py
openchemistry/_visualization.py
openchemistry/api.py
openchemistry/recipes.py
openchemistry.egg-info/PKG-INFO
openchemistry.egg-info/SOURCES.txt
openchemistry.egg-info/dependency_links.txt
openchemistry.egg-info/requires.txt
openchemistry.egg-info/top_level.txt
openchemistry/io/__init__.py
openchemistry/io/base.py
openchemistry/io/cjson.py
openchemistry/io/constants.py
openchemistry/io/cp2k.py
openchemistry/io/nwchemJson.py
openchemistry/io/orca.py
openchemistry/io/psi4.py
openchemistry/io/utils.py
taskflows/taskflows/__init__.py
taskflows/taskflows/container_list_taskflow.py
taskflows/taskflows/container_pull_taskflow.py
taskflows/taskflows/openchemistry_taskflow.py
taskflows/taskflows/utils/__init__.py
taskflows/taskflows/utils/avogadro.py
taskflows/taskflows/utils/list.py
taskflows/taskflows/utils/pull.py