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from ase.io.jsonio import read_json
from ase.spectrum.band_structure import BandStructure
from ase.cli.main import CLIError
def read_band_structure(filename):
bs = read_json(filename)
if not isinstance(bs, BandStructure):
raise CLIError(f'Expected band structure, but file contains: {bs}')
return bs
def main(args, parser):
import matplotlib.pyplot as plt
bs = read_band_structure(args.calculation)
emin, emax = (float(e) for e in args.range)
fig = plt.gcf()
fig.canvas.manager.set_window_title(args.calculation)
ax = fig.gca()
bs.plot(ax=ax,
filename=args.output,
emin=emin + bs.reference,
emax=emax + bs.reference)
if args.output is None:
plt.show()
class CLICommand:
"""Plot band-structure.
Read eigenvalues and k-points from file and plot result from
band-structure calculation or interpolate
from Monkhorst-Pack sampling to a given path (--path=PATH).
Example:
$ ase band-structure bandstructure.json -r -10 10
"""
@staticmethod
def add_arguments(parser):
parser.add_argument('calculation',
help='Path to output file(s) from calculation.')
parser.add_argument('-o', '--output', help='Write image to a file')
parser.add_argument('-r', '--range', nargs=2, default=['-3', '3'],
metavar=('emin', 'emax'),
help='Default: "-3.0 3.0" '
'(in eV relative to Fermi level).')
@staticmethod
def run(args, parser):
main(args, parser)
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