index.rst

QCArchive Examples

These examples demonstrate how to use the QCArchive ecosystem in a variety of situations. To run these examples locally, please install qcportal with either conda or pip.

Installing qcportal using conda:

conda install qcportal -c conda-forge

or with pip:

pip install qcportal

Note

Plotly rendered images in the Jupyter notebooks do not yet correctly render on this website. Please run the notebooks locally or in a Binder session to properly render these images.

.. toctree::
   :maxdepth: 1
   :caption: Basic Examples


   basic_examples/getting_started.ipynb
   basic_examples/reaction_datasets.ipynb
   basic_examples/torsiondrive_datasets.ipynb