15065810745

import os
from os.path import join


def find_all_aims_output_files(
    directory,
    include_restart=True,
    allow_all_out_files=False,
    allow_multiple_files=False,
):
    """Recursively searches for AIMS output files and returns their full filenames as a list."""
    aims_fnames = []

    for root, _directories, _files in os.walk(directory):
        fname_list = find_aims_output_file(
            root, allow_all_out_files, allow_multiple_files
        )

        if len(fname_list) > 0:
            for fname in fname_list:
                if include_restart:
                    aims_fnames.append(join(root, fname))
                else:
                    root_name = os.path.basename(os.path.normpath(root))
                    is_restart_folder = len(root_name) == len(
                        "restartXX"
                    ) and root_name.startswith("restart")
                    if not is_restart_folder:
                        aims_fnames.append(join(root, fname))

    return aims_fnames


def find_aims_output_file(
    calc_dir, allow_all_out_files=False, allow_multiple_files=False
):
    """Searches directory for output files."""
    return find_file(
        calc_dir,
        allow_all_out_files=allow_all_out_files,
        allow_multiple_files=allow_multiple_files,
        list_of_filenames=[
            "aims.out",
            "out.aims",
            "output",
            "output.aims",
            "aims.output",
        ],
    )


def find_vasp_output_file(calc_dir):
    """Searches directory for output files."""
    return find_file(calc_dir, allow_all_out_files=False, list_of_filenames=["outcar"])


def find_file(
    calc_dir,
    allow_all_out_files=False,
    allow_multiple_files=False,
    list_of_filenames=None,
):
    """Searches directory for output files."""
    if list_of_filenames is None:
        list_of_filenames = []
    allfiles = [f for f in os.listdir(calc_dir) if os.path.isfile(join(calc_dir, f))]
    filename = []
    for f in allfiles:
        if f.lower() in list_of_filenames:
            filename.append(f)

    if allow_all_out_files and len(filename) == 0:
        filename = [f for f in allfiles if f.endswith(".out")]

    if len(filename) > 1 and not allow_multiple_files:
        msg = f"Multiple output files found: {calc_dir}, {filename}"
        raise Exception(
            msg
        )
    return filename

1	import os	×
2	from os.path import join	×
3
4
5	def find_all_aims_output_files(	×
6	directory,
7	include_restart=True,
8	allow_all_out_files=False,
9	allow_multiple_files=False,
10	):
11	"""Recursively searches for AIMS output files and returns their full filenames as a list."""
12	aims_fnames = []	×
13
14	for root, _directories, _files in os.walk(directory):	×
15	fname_list = find_aims_output_file(	×
16	root, allow_all_out_files, allow_multiple_files
17	)
18
19	if len(fname_list) > 0:	×
20	for fname in fname_list:	×
21	if include_restart:	×
22	aims_fnames.append(join(root, fname))	×
23	else:
24	root_name = os.path.basename(os.path.normpath(root))	×
25	is_restart_folder = len(root_name) == len(	×
26	"restartXX"
27	) and root_name.startswith("restart")
28	if not is_restart_folder:	×
29	aims_fnames.append(join(root, fname))	×
30
31	return aims_fnames	×
32
33
34	def find_aims_output_file(	×
35	calc_dir, allow_all_out_files=False, allow_multiple_files=False
36	):
37	"""Searches directory for output files."""
38	return find_file(	×
39	calc_dir,
40	allow_all_out_files=allow_all_out_files,
41	allow_multiple_files=allow_multiple_files,
42	list_of_filenames=[
43	"aims.out",
44	"out.aims",
45	"output",
46	"output.aims",
47	"aims.output",
48	],
49	)
50
51
52	def find_vasp_output_file(calc_dir):	×
53	"""Searches directory for output files."""
54	return find_file(calc_dir, allow_all_out_files=False, list_of_filenames=["outcar"])	×
55
56
57	def find_file(	×
58	calc_dir,
59	allow_all_out_files=False,
60	allow_multiple_files=False,
61	list_of_filenames=None,
62	):
63	"""Searches directory for output files."""
64	if list_of_filenames is None:	×
65	list_of_filenames = []	×
66	allfiles = [f for f in os.listdir(calc_dir) if os.path.isfile(join(calc_dir, f))]	×
67	filename = []	×
68	for f in allfiles:	×
69	if f.lower() in list_of_filenames:	×
70	filename.append(f)	×
71
72	if allow_all_out_files and len(filename) == 0:	×
73	filename = [f for f in allfiles if f.endswith(".out")]	×
74
75	if len(filename) > 1 and not allow_multiple_files:	×
76	msg = f"Multiple output files found: {calc_dir}, {filename}"	×
77	raise Exception(	×
78	msg
79	)
80	return filename	×

maurergroup / dfttoolkit / 15065810745

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