15077298886

import os.path
from functools import wraps


def no_repeat(
    original_func=None,
    *,
    output_file: str = "aims.out",
    calc_dir: str = "./",
    force: bool = False,
):
    """
    Don't repeat the calculation if aims.out exists in the calculation directory.

    Parameters
    ----------
    output_file : str, default='aims.out'
        The name of the output file to check for.
    calc_dir : str, default="./"
        The directory where the calculation is performed
    force : bool, default=False
        If True, the calculation is performed even if aims.out exists in the calculation
        directory.

    Raises
    ------
    ValueError
        if the `calc_dir` kwarg is not a directory
    """

    def _no_repeat(func):
        @wraps(func)
        def wrapper(*args, **kwargs):
            # Override calc_dir in decorator call if given in func
            check_dir = kwargs.get("calc_dir", calc_dir)

            if not os.path.isdir(check_dir):
                msg = f"{check_dir} is not a directory."
                raise ValueError(msg)
            if force:
                return func(*args, **kwargs)
            if not os.path.isfile(f"{check_dir}/{output_file}"):
                return func(*args, **kwargs)
            print(f"aims.out already exists in {check_dir}. Skipping calculation.")
            return None

        return wrapper

    if original_func:
        return _no_repeat(original_func)

    return _no_repeat

1	import os.path	1✔
2	from functools import wraps	1✔
3
4
5	def no_repeat(	1✔
6	original_func=None,
7	*,
8	output_file: str = "aims.out",
9	calc_dir: str = "./",
10	force: bool = False,
11	):
12	"""
13	Don't repeat the calculation if aims.out exists in the calculation directory.
14
15	Parameters
16	----------
17	output_file : str, default='aims.out'
18	The name of the output file to check for.
19	calc_dir : str, default="./"
20	The directory where the calculation is performed
21	force : bool, default=False
22	If True, the calculation is performed even if aims.out exists in the calculation
23	directory.
24
25	Raises
26	------
27	ValueError
28	if the `calc_dir` kwarg is not a directory
29	"""
30
31	def _no_repeat(func):	1✔
32	@wraps(func)	1✔
33	def wrapper(args, *kwargs):	1✔
34	# Override calc_dir in decorator call if given in func
35	check_dir = kwargs.get("calc_dir", calc_dir)	1✔
36
37	if not os.path.isdir(check_dir):	1✔
38	msg = f"{check_dir} is not a directory."	1✔
39	raise ValueError(msg)	1✔
40	if force:	1✔
41	return func(args, *kwargs)	1✔
42	if not os.path.isfile(f"{check_dir}/{output_file}"):	1✔
43	return func(args, *kwargs)	1✔
44	print(f"aims.out already exists in {check_dir}. Skipping calculation.")	1✔
45	return None	1✔
46
47	return wrapper	1✔
48
49	if original_func:	1✔
50	return _no_repeat(original_func)	×
51
52	return _no_repeat	1✔

maurergroup / dfttoolkit / 15077298886

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