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from ase import Atoms
from ase.io import read
from ase.io.jsonio import read_json
from ase.dft.kpoints import BandPath
from ase.cli.main import CLIError
from ase.io.formats import UnknownFileTypeError
def plot_reciprocal_cell(path, output=None):
import matplotlib.pyplot as plt
path.plot()
if output:
plt.savefig(output)
else:
plt.show()
def read_object(filename):
try:
return read(filename)
except UnknownFileTypeError:
# Probably a bandpath/bandstructure:
return read_json(filename)
def obj2bandpath(obj):
if isinstance(obj, BandPath):
print('Object is a band path')
print(obj)
return obj
if isinstance(getattr(obj, 'path', None), BandPath):
print(f'Object contains a bandpath: {obj}')
path = obj.path
print(path)
return path
if isinstance(obj, Atoms):
print(f'Atoms object: {obj}')
print('Determining standard form of Bravais lattice:')
lat = obj.cell.get_bravais_lattice(pbc=obj.pbc)
print(lat.description())
print('Showing default bandpath')
return lat.bandpath(density=0)
raise CLIError(f'Strange object: {obj}')
class CLICommand:
"""Show the reciprocal space.
Read unit cell from a file and show a plot of the 1. Brillouin zone. If
the file contains information about k-points, then those can be plotted
too.
Examples:
$ ase build -x fcc Al al.traj
$ ase reciprocal al.traj
"""
@staticmethod
def add_arguments(parser):
add = parser.add_argument
add('name', metavar='input-file',
help='Input file containing unit cell.')
add('output', nargs='?', help='Write plot to file (.png, .svg, ...).')
@staticmethod
def run(args, parser):
obj = read_object(args.name)
path = obj2bandpath(obj)
plot_reciprocal_cell(path, output=args.output)
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