Paper "Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations" on arXiv:2301.13550

Full data available (CHGCAR and POSCAR): https://zenodo.org/record/7599897#.Y_ZqoNJKiV4

First, install required packages:

conda env create --name jlchg_tutorial --file=jlgridfingerprints_environment.yml
conda activate jlchg_tutorial

Second, to compile cython files within the code use the following command from inside the jlgridfingerprints directory:

LDSHARED="gcc -shared" CC=gcc python setup.py build_ext --inplace

Third, play with the examples