def main(wd, attribute, number):
"""
Example:
pyvasp main -a gap # this can read the gap and vbm, cbm
pyvasp main -a fermi -w work_dir # this can read the fermi energy, -w is your work directory
pyvasp main -a energy # this can read the total energy
pyvasp main -a ele # this can read the electrons in your OUTCAR
pyvasp main -a ele-free # this can get electrons number of the defect-free system
pyvasp main -a Ewald # this can get the Ewald energy of your system
pyvasp main -a cpu # this can get CPU time
"""
EV = ExtractValue(wd)
if 'gap' in attribute:
get_gap(EV)
elif 'fermi' in attribute:
click.echo(EV.get_fermi())
elif 'total' in attribute.lower() or 'energy' in attribute.lower():
click.echo(EV.get_energy())
elif 'ele' in attribute.lower() and 'free' in attribute.lower():
click.echo(EV.get_Ne_defect_free())
elif 'ele' in attribute.lower() and 'free' not in attribute.lower(
) and 'static' not in attribute.lower():
click.echo(EV.get_Ne_defect())
elif 'ima' in attribute or 'ewald' in attribute.lower():
clikc.echo(EV.get_image())
elif 'elect' in attribute and 'static' in attribute:
outcar = os.path.join(wd, 'OUTCAR')
click.echo(str(number) + ' ' + str(get_ele_sta(outcar, number)))
elif 'cpu' in attribute.lower():
click.echo(EV.get_cpu_time())
def electron_number(wd):
EV = ExtractValue(wd)
click.echo(EV.get_Ne_defect())