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aiida-catmat's Introduction

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aiida-catmat

Collection of AiiDA WorkChains developed in CATMAT project at University of Oxford and University of Bath.

Actions Status PyPI version Docs status GitHub license

Compatible with:

aiida-core aiida-vasp vasp vasp

Installation, usage, and available workchains

Please check the documentation.

Sample provenance graph

Below are sample provence graphs from calculations performed using aiida-catmat package.

graph

Citation

If you use this package in your research, please consider citing DOI

Contact

Please contact Pezhman Zarabadi-Poor if you have any questions regarding this package.

Acknowledgment

I think the Faraday Institution (FI) CATMAT project (EP/S003053/1, FIRG016) for financial support. I'd also thank Dr. Benjamin Morgan, Dr. Alex Squires, and Hollie Richards for their inputs during the developemnt.

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