3968792566

Build Type

push

github

Committed by Shyue Ping Ong

Commit Message

Merge branch 'master' of github.com:materialsproject/pymatgen

Run Details

600 of 600 new or added lines in 370 files covered. (100.0%)

80392 of 102009 relevant lines covered (78.81%)

0.79 hits per line

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0.0

/pymatgen/cli/feff_plot_dos.py

#!/usr/bin/env python
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

"""
Script to plot density of states (DOS) generated by an FEFF run
either by site, element, or orbital
"""

from __future__ import annotations

__author__ = "Alan Dozier"
__credits__ = "Anubhav Jain, Shyue Ping Ong"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "1.0"
__maintainer__ = "Alan Dozier"
__email__ = "adozier@uky.edu"
__date__ = "April 7, 2012"

import argparse

from pymatgen.electronic_structure.plotter import DosPlotter
from pymatgen.io.feff.outputs import LDos


def main():
    """
    Main function.
    """
    parser = argparse.ArgumentParser(
        description="""Convenient DOS Plotter for Feff runs.
    Author: Alan Dozier
    Version: 1.0
    Last updated: April, 2013"""
    )

    parser.add_argument(
        "filename",
        metavar="filename",
        type=str,
        nargs=1,
        help="ldos%% file set to plot",
    )
    parser.add_argument("filename1", metavar="filename1", type=str, nargs=1, help="feff.inp input file ")
    parser.add_argument(
        "-s",
        "--site",
        dest="site",
        action="store_const",
        const=True,
        help="plot site projected DOS",
    )
    parser.add_argument(
        "-e",
        "--element",
        dest="element",
        action="store_const",
        const=True,
        help="plot element projected DOS",
    )
    parser.add_argument(
        "-o",
        "--orbital",
        dest="orbital",
        action="store_const",
        const=True,
        help="plot orbital projected DOS",
    )

    args = parser.parse_args()
    f = LDos.from_file(args.filename1[0], args.filename[0])
    dos = f.complete_dos

    all_dos = {}
    all_dos["Total"] = dos

    structure = f.complete_dos.structure

    if args.site:
        for i, site in enumerate(structure):
            all_dos[f"Site {i} {site.specie.symbol}"] = dos.get_site_dos(site)
    if args.element:
        all_dos.update(dos.get_element_dos())
    if args.orbital:
        all_dos.update(dos.get_spd_dos())

    plotter = DosPlotter()
    plotter.add_dos_dict(all_dos)
    plotter.show()


if __name__ == "__main__":
    main()

1	#!/usr/bin/env python
2	# Copyright (c) Pymatgen Development Team.
3	# Distributed under the terms of the MIT License.
4
5	"""	×
6	Script to plot density of states (DOS) generated by an FEFF run
7	either by site, element, or orbital
8	"""
9
10	from __future__ import annotations	×
11
12	__author__ = "Alan Dozier"	×
13	__credits__ = "Anubhav Jain, Shyue Ping Ong"	×
14	__copyright__ = "Copyright 2012, The Materials Project"	×
15	__version__ = "1.0"	×
16	__maintainer__ = "Alan Dozier"	×
17	__email__ = "adozier@uky.edu"	×
18	__date__ = "April 7, 2012"	×
19
20	import argparse	×
21
22	from pymatgen.electronic_structure.plotter import DosPlotter	×
23	from pymatgen.io.feff.outputs import LDos	×
24
25
26	def main():	×
27	"""
28	Main function.
29	"""
30	parser = argparse.ArgumentParser(	×
31	description="""Convenient DOS Plotter for Feff runs.
32	Author: Alan Dozier
33	Version: 1.0
34	Last updated: April, 2013"""
35	)
36
37	parser.add_argument(	×
38	"filename",
39	metavar="filename",
40	type=str,
41	nargs=1,
42	help="ldos%% file set to plot",
43	)
44	parser.add_argument("filename1", metavar="filename1", type=str, nargs=1, help="feff.inp input file ")	×
45	parser.add_argument(	×
46	"-s",
47	"--site",
48	dest="site",
49	action="store_const",
50	const=True,
51	help="plot site projected DOS",
52	)
53	parser.add_argument(	×
54	"-e",
55	"--element",
56	dest="element",
57	action="store_const",
58	const=True,
59	help="plot element projected DOS",
60	)
61	parser.add_argument(	×
62	"-o",
63	"--orbital",
64	dest="orbital",
65	action="store_const",
66	const=True,
67	help="plot orbital projected DOS",
68	)
69
70	args = parser.parse_args()	×
71	f = LDos.from_file(args.filename1[0], args.filename[0])	×
72	dos = f.complete_dos	×
73
74	all_dos = {}	×
75	all_dos["Total"] = dos	×
76
77	structure = f.complete_dos.structure	×
78
79	if args.site:	×
80	for i, site in enumerate(structure):	×
81	all_dos[f"Site {i} {site.specie.symbol}"] = dos.get_site_dos(site)	×
82	if args.element:	×
83	all_dos.update(dos.get_element_dos())	×
84	if args.orbital:	×
85	all_dos.update(dos.get_spd_dos())	×
86
87	plotter = DosPlotter()	×
88	plotter.add_dos_dict(all_dos)	×
89	plotter.show()	×
90
91
92	if __name__ == "__main__":	×
93	main()	×

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