11901427337

Committed 18 Nov 2024 09:28PM UTC coverage: 22.226% (+0.5%) from 21.747%

Build # 11901427337

Build Type

push

github

Specific Base 39bfaa

Committed by

web-flow

Commit Message

Merge pull request #15 from maurergroup/run_utils_enhancements

Run utils enhancements

- Made run_utils decorator more user friendly. Arguments are now optionally and specified in the decorator rather than the function being decoraed
- Added tests for run_utils
- Minor docstring improvements 
- CI will now only build docs on PR, and will deploy on push

Run Details

733 of 3298 relevant lines covered (22.23%)

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94.12

dfttoolkit/utils/run_utils.py

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):
            if not os.path.isdir(calc_dir):
                raise ValueError(f"{calc_dir} is not a directory.")
            if force:
                return func(*args, **kwargs)
            if not os.path.isfile(f"{calc_dir}/{output_file}"):
                return func(*args, **kwargs)
            else:
                print(f"aims.out already exists in {calc_dir}. Skipping calculation.")

        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	if not os.path.isdir(calc_dir):	1✔
35	raise ValueError(f"{calc_dir} is not a directory.")	1✔
36	if force:	1✔
37	return func(args, *kwargs)	1✔
38	if not os.path.isfile(f"{calc_dir}/{output_file}"):	1✔
39	return func(args, *kwargs)	1✔
40	else:
41	print(f"aims.out already exists in {calc_dir}. Skipping calculation.")	1✔
42
43	return wrapper	1✔
44
45	if original_func:	1✔
46	return _no_repeat(original_func)	×
47
48	return _no_repeat	1✔

maurergroup / dfttoolkit / 11901427337

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