import mcu mymcu = mcu.VASP() def test_plotband(): '''Testing plot_band function''' mymcu.get_bandgap() out = mymcu.plot_pband(save=True) def test_sym(): mymcu.get_symmetry() mymcu.to_primcell() mymcu.to_convcell()
import mcu # Generate 2D k-mesh from POSCAR run1 = mcu.POSCAR() run1.get_2D_kmesh(origin=[0, 0, 0], krange=[0.2, 0.2], plane='xy', npoint=[21, 21]) # Plot band structure run2 = mcu.VASP() run2.plot_band2D()