Usage

Following is an example usage with the data stored in tests/data for NV center in diamond.

from defectpl.defectpl import DefectPl

band_yaml = "../tests/data/band.yaml"
contcar_gs = "../tests/data/CONTCAR_gs"
contcar_es = "../tests/data/CONTCAR_es"
out_dir = "./plots"
EZPL = 1.95
gamma = 2
plot_all = True
iplot_xlim = [1000, 2000]

defctpl = DefectPl(
    band_yaml,
    contcar_gs,
    contcar_es,
    EZPL,
    gamma,
    iplot_xlim=iplot_xlim,
    plot_all=plot_all,
    out_dir=out_dir,
)