generate_database

Generate database for AGAT, including strain, perturbation, vacancy, static, NPT, and NVT simulations. The function names are quite intuitive, so allow me finish this page later.

class DataGenerator(object)

__init__(self, bulk_fname)

set_structure(self, fname)

get_INCAR(self, dst='.')

get_KPOINTS(self, dst='.')

get_POTCAR(self, line=1, working_dir='.')

apply_strain(self, ase_atoms, strain: float)

apply_perturbation(self, ase_atoms, amplitude: float = 0.2)

create_vacancy(self, ase_atoms, index='random')

create_species_vacancy(self, ase_atoms, species='Li', num=1)

relocate_atoms(self, ase_atoms, displacement=[0.0, 0.0, 0.1], species='Li')

static(self, dst='.', strain=[-0.02, -0.01, 0.0, 0.01, 0.02], perturbation_num=10)

aimd(self, dst='.', strain=[-0.02, -0.01, 0.0, 0.01, 0.02], start_T=[100, 300, 500], end_T=[400, 600, 800])