colabfit-kit 0.0.6

A suite of tools for working with training datasets for interatomic potentials

colabfit-tools

Tools for constructing and manipulating datasets for fitting interatomic potentials

Installation

Using pip:

pip install colabfit-kit

Documentation

Full documentation is currently a work in progress.

CLI Tool

Provides a CLI for querying data present on local PostgreSql database.

Basic usage is colabfit query <options>. colabfit query --help will display all search options.

Use option -c to specify the json credential file of form: { "database_port": <>, "database_path": <>, "database_name": <>, "database_password": <>, "database_user": <>, "external_file": <> }

Contact

Contact Eric if you have questions or comments.

License

The ColabFit Tools package is copyrighted by the Regents of the University of Minnesota. It can be freely used for educational and research purposes by non-profit institutions and US government agencies only. Other organizations are allowed to use the ColabFit Tools package only for evaluation purposes, and any further uses will require prior approval. The software may not be sold or redistributed without prior approval. One may make copies of the software for their use provided that the copies, are not sold or distributed, are used under the same terms and conditions. As unestablished research software, this code is provided on an "as is'' basis without warranty of any kind, either expressed or implied. The downloading, or executing any part of this software constitutes an implicit agreement to these terms. These terms and conditions are subject to change at any time without prior notice.