Source code for matador.cli.dispersion

# coding: utf-8
# Distributed under the terms of the MIT License.

""" This script mimics the script bundled
with CASTEP. For the given bands file, a bandstructure
is created. If a <seed>.adaptive.dat file exists
then a combined BS/DOS plot will be created.

from os.path import isfile
import argparse
import glob
from matador import __version__, script_epilog

[docs]def main(): """Parse args and run the script.""" parser = argparse.ArgumentParser( prog="dispersion", epilog=script_epilog, description="simple plotting script for bandstructures/DOS based on matador", add_help=True, ) parser.add_argument( "--version", action="version", version="matador version " + __version__ + "." ) parser.add_argument( "--pdf", action="store_true", help="save pdf rather than showing plot in X" ) parser.add_argument( "--png", action="store_true", help="save png rather than showing plot in X" ) parser.add_argument( "--svg", action="store_true", help="save svg rather than showing plot in X" ) parser.add_argument( "--labels", type=str, nargs="*", help="list of legend labels, comma separated" ) parser.add_argument("--dos_only", action="store_true", help="only plot DOS") parser.add_argument("--bs_only", action="store_true", help="only plot dispersion") parser.add_argument( "--preserve_kspace_distance", action="store_true", help="when linearising kpoint path, ensure distance in reciprocal space is conserved", ) parser.add_argument("--cmap", type=str, help="matplotlib colourmap name to use") parser.add_argument( "--spin_only", type=str, help='either "up" or "down" to only plot one channel' ) parser.add_argument( "-interp", "--pdis_interpolation_factor", type=float, help="multiple by which to interpolate pDIS bands (DEFAULT: 2)", ) parser.add_argument( "-scale", "--pdis_point_scale", type=float, help="point scale in pDIS plots (DEFAULT: 25)", ) parser.add_argument( "-p", "--projectors_to_plot", type=str, help=( "a list of projectors to plot, in the format element:orbital, " "e.g. -p K:s,P:p. If the orbital is omitted, all orbitals will be used for that element." ), ) parser.add_argument( "--unstacked_pdos", action="store_true", help="plot PDOS as overlap rather than stack", ) parser.add_argument( "--no_pdis", action="store_true", help="do not try to plot PDIS, even if its available", ) parser.add_argument( "--band_reorder", action="store_true", help="try to reorder bands based on local gradients", ) parser.add_argument( "--pdos_hide_sum", action="store_true", help="plot PDOS without sum pDOS" ) parser.add_argument( "--projector_colours", type=str, nargs="+", help="override all projector colour options with a list of matplotlib-interpretable colours, " "e.g. --projector_colours red blue #ff00ff", ) parser.add_argument( "--colours", type=str, nargs="+", help="override all colour options with a list of matplotlib-interpretable colours, " "e.g. --colours red blue #ff00ff", ) parser.add_argument( "-g", "--gap", action="store_true", help="plot position and size of band gap" ) parser.add_argument( "-ph", "--phonons", action="store_true", default=False, help="plot phonon calculation, rather than electronic", ) parser.add_argument( "-ir", "--infrared", action="store_true", default=False, help="plot infrared spectrum from file", ) parser.add_argument( "-ir_ss", "--infrared_step_size", type=float, nargs="?", default=1.0, help="step size in cm^{-1} on x-axis for IR plots; must be > 0, default is 1", ) parser.add_argument( "-gw", "--gaussian_width", type=float, help=( "smearing width for DOS from .bands_dos (default: 0.1 eV) or " ".phonon_dos files (default: 10 1/cm)" ), ) parser.add_argument( "--highlight_bands", nargs="+", type=int, help="specify band numbres to highlight in plot", ) parser.add_argument( "-v", "--verbosity", type=int, default=0, help="control verbosity of output" ) parser.add_argument( "-figsize", "--figsize", nargs="+", type=int, help="figure size in inches to pass to matplotlib", ) parser.add_argument( "-pw", "--plot_window", nargs="+", type=float, help="energy window [x, y] or [-x, x] to plot either side of E_F (eV)\ (DEFAULT: 5 eV)", ) parser.add_argument( "seed", type=str, nargs="+", help="seedname or related filename (e.g. bands or dos file)", ) kwargs = vars(parser.parse_args()) if "gap" in kwargs: gap = kwargs["gap"] del kwargs["gap"] seeds = kwargs.get("seed") exts_to_strip = [ "bands", "linear.dat", "adaptive.dat", "pdis.dat", "bands_dos", "pdos.dat", "phonon", "phonon_dos", ] for ind, seed in enumerate(seeds): for ext in exts_to_strip: seeds[ind] = seeds[ind].replace("." + ext, "") verbosity = kwargs.get("verbosity") phonons = kwargs.get("phonons") ir = kwargs.get("infrared") if kwargs.get("labels"): labels = " ".join(kwargs.get("labels")).split(",") else: labels = None if kwargs["no_pdis"]: plot_pdis = False else: plot_pdis = True del kwargs["no_pdis"] cmap = kwargs.get("cmap") band_reorder = kwargs.get("band_reorder", False) from matador.plotting import plot_spectral, plot_ir_spectrum del kwargs["seed"] del kwargs["verbosity"] del kwargs["labels"] del kwargs["cmap"] del kwargs["band_reorder"] bandstructure = False dos = False for seed in seeds: if not phonons and not ir: bs_seed = seed + ".bands" bandstructure = isfile(bs_seed) dos_seeds = glob.glob(seed + "*.dat") if isfile(seed + ".bands_dos"): dos_seeds.append(seed + ".bands_dos") dos = any([isfile(dos_seed) for dos_seed in dos_seeds]) elif phonons and not ir: phonon_seed = seed + ".phonon" bandstructure = isfile(phonon_seed) dos_seed = seed + ".phonon_dos" dos = isfile(dos_seed) elif ir: if len(seeds) > 1: exit("Multiple seeds not supported for IR plot.") ir_seed = seed + ".phonon" if bandstructure: cell_seed = seed + ".cell" cell = isfile(cell_seed) else: cell = False if kwargs.get("dos_only") and dos: bandstructure = False if kwargs.get("bs_only") and bandstructure: dos = False if not any([bandstructure, dos, ir]): raise SystemExit("Unable to find files for seedname {}".format(seed)) if not ir: return plot_spectral( seeds, plot_bandstructure=bandstructure, plot_dos=dos, plot_pdis=plot_pdis, cell=cell, gap=gap, verbosity=verbosity, labels=labels, cmap=cmap, band_reorder=band_reorder, **kwargs ) if ir: return plot_ir_spectrum( ir_seed, bin_width=kwargs["infrared_step_size"], **kwargs ) exit("Issue plotting {}: did you specify -ph/-ir appropriately?".format(seeds))
if __name__ == "__main__": main()