Modules for high throughput screening of alloy catalysts

For more details about reference calculations and type of alloys, refer to the following papers:

[1] Saravanan, K., Kitchin, J. R., von Lilienfeld, O. A. & Keith, J. A. Alchemical Predictions for Computational Catalysis: Potential and Limitations. J. Phys. Chem. Lett. 8, 5002–5007 (2017).

In the present version, calculations are setup using jasp (https://github.com/jkitchin/jasp) and slurm scheduler on H2P at Pitt. Later versions will include setting up HPC environments.

Check examples directory for more details on using these modules.