atomate2-turbomole 0.3rc1

The atomate2-turbomole package is a workflow package for Turbomole

atomate2-turbomole

Full Documentation

Atomate2-turbomole is an add-on package for atomate2.

Atomate2-turbomole is built to work with Turbomole, and is built on top of open source libraries such as pymatgen, custodian, jobflow and turbomoleio.

Currently, the jobs and flows have been implemented and tested for Turbomole version 7.6 and 7.7 series. The atomate2-turbomole thus relies on the turbomoleio version that is compatible with Turbomole version used. For information, hereafter is a table with compatible versions of Turbomole:

TURBOMOLE version(s)	atomate2-turbomole version(s)	turbomoleio version(s)
7.8 series	0.3.x series	1.6.x series
7.7 series	0.2.x series	1.5.x series
7.6 series	0.1.x series	1.4.x series

Note that the turbomoleio version is pinned in the atomate2-turbomole version, i.e. if you install a given atomate2-turbomole version, the corresponding (compatible) turbomoleio version will be installed. You only have to choose which atomate2-turbomole version to use based on the Turbomole release you have.

Need help?

If you've found an issue with atomate2-turbomole, please submit a bug report on GitHub Issues.

What’s new?

Track changes to atomate2-turbomole through the changelog.

Contributing

We greatly appreciate any contributions in the form of a pull request. Additional information on contributing to atomate2-turbomole can be found here. We maintain a list of all contributors here.

Code of conduct

Help us keep atomate2-turbomole open and inclusive. Please read and follow our Code of Conduct.

License

This add-on is released under the same license as atomate2, modified BSD; the full text can be found here.

Citation

If you use atomate2-turbomole in your work, please cite it as follows:

• "atomate2-turbomole: an open-source add-on to atomate2 workflows for Turbomole, https://github.com/Matgenix/atomate2-turbomole

Acknowledgements

atomate2-turbomole is developed and maintained by Matgenix SRL. The copyright of atomate2-turbomole is shared by Matgenix SRL and Toyota Motor Europe SA.

A full list of all contributors can be found here.