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QCArchive Examples

These examples demonstrate how to use QCPortal to access data on the QCArchive in a variety of situations.

All examples are available in your browser through Binder. Alternatively, you may run these examples locally. To do so, please install QCPortal with either conda or pip.

Local Installation

Install qcportal using conda:

conda install qcportal -c conda-forge

or with pip:

pip install qcportal
.. toctree::
   :maxdepth: 1
   :caption: Basic Examples


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

.. toctree::
   :maxdepth: 1
   :caption: Cookbook


   cookbook/overview.rst
   cookbook/molecules.ipynb
   cookbook/molecule_records.ipynb
   cookbook/dataset_fields.ipynb
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