HowRU implements an algorithm for the optimization of Hubbard-U values for DFT+U calculations. Please see the original publication [1] for details and cite reference [1] when you make use of the package.
[1] N. Artrith, J. A. Garrido Torres, A. Urban, and M. S. Hybertsen, "Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry", Phys. Rev. Mater. (2022) 6, 035003, DOI: 10.1103/PhysRevMaterials.6.035003; preprint: arXiv:2102.01131 https://doi.org/10.48550/arXiv.2102.01131
To install HowRU using pip, run the following in the package's root directory:
pip3 install . --user
For a usage example, please see the Jupyter notebooks in: https://github.com/atomisticnet/howru/tree/master/examples/00-oxides-SCAN%2BU