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.
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/optimization_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
.. toctree:: :maxdepth: 1 :caption: Machine Learning machine_learning/getting_started.ipynb machine_learning/unsuper_learning.ipynb machine_learning/private_server.ipynb