15077298886

from collections.abc import Iterator, MutableMapping
from pathlib import Path
from typing import Any

from click import edit


class MultiDict(MutableMapping):
    """
    Dictionary that can assign 'multiple values' to a single key.

    Very basic implementation that works by having each value as a list, and appending
    new values to the list
    """

    def __init__(self, *args: tuple[str, Any]):
        self._dict = {}

        for key, val in args:
            if key in self._dict:
                self._dict[key].append(val)

            else:
                self._dict[key] = val

    def __setitem__(self, key: Any, val: Any):
        if key in self._dict:
            self._dict[key].append(val)
        else:
            self._dict[key] = [val]

    def __repr__(self):
        return f"{self.__class__.__name__}({self._dict})"

    def __str__(self):
        return str(self._dict)

    def __getitem__(self, key: Any):
        return self._dict[key]

    def __delitem__(self, key: Any):
        del self._dict[key]

    def __iter__(self):
        return iter(self._dict)

    def __len__(self):
        return len(self._dict.keys())

    def reversed_items(self) -> Iterator[tuple[str, Any]]:
        """Yield (key, value) pairs in reverse key order and reversed values."""
        for key in reversed(list(self._dict.keys())):
            for val in reversed(self._dict[key]):
                yield key, val



def aims_bin_path_prompt(change_bin: bool | str, save_dir: Path) -> str:
    """
    Prompt the user to enter the path to the FHI-aims binary.

    If it is found in .aims_bin_loc.txt, the path will be read from there, unless
    change_bin is True, in which case the user will be prompted to enter the path again.

    Parameters
    ----------
    change_bin : Union[bool, str]
        whether the user wants to change the binary path. If str == "change_bin", the
        user will be prompted to enter the path to the binary again.
    save_dir : str
        the directory to save or look for the .aims_bin_loc.txt file

    Returns
    -------
    binary : str
        path to the location of the FHI-aims binary
    """
    marker = (
        "\n# Enter the path to the FHI-aims binary above this line\n"
        "# Ensure that the full absolute path is provided"
    )

    def write_bin() -> str:
        binary = edit(marker)
        binary = str(binary).split()[0]

        if binary is not None:
            if Path(binary).is_file():
                with open(f"{save_dir}/.aims_bin_loc.txt", "w+") as f:
                    f.write(binary)

            else:
                raise FileNotFoundError(
                    "the path to the FHI-aims binary does not exist"
                )

        else:
            raise FileNotFoundError(
                "the path to the FHI-aims binary could not be found"
            )

        return binary

    if (
        not Path(f"{save_dir}/.aims_bin_loc.txt").is_file()
        or change_bin == "change_bin"
    ):
        binary = write_bin()

    else:
        # Parse the binary path from .aims_bin_loc.txt
        with open(f"{save_dir}/.aims_bin_loc.txt") as f:
            binary = f.readlines()[0]

        # Check if the binary path exists and is a file
        if not Path(binary).is_file():
            binary = write_bin()

    return binary

1	from collections.abc import Iterator, MutableMapping	1✔
2	from pathlib import Path	1✔
3	from typing import Any	1✔
4
5	from click import edit	1✔
6
7
8	class MultiDict(MutableMapping):	1✔
9	"""
10	Dictionary that can assign 'multiple values' to a single key.
11
12	Very basic implementation that works by having each value as a list, and appending
13	new values to the list
14	"""
15
16	def __init__(self, *args: tuple[str, Any]):	1✔
17	self._dict = {}	1✔
18
19	for key, val in args:	1✔
20	if key in self._dict:	1✔
21	self._dict[key].append(val)	×
22
23	else:
24	self._dict[key] = val	1✔
25
26	def __setitem__(self, key: Any, val: Any):	1✔
27	if key in self._dict:	1✔
28	self._dict[key].append(val)	1✔
29	else:
30	self._dict[key] = [val]	1✔
31
32	def __repr__(self):	1✔
33	return f"{self.__class__.__name__}({self._dict})"	×
34
35	def __str__(self):	1✔
36	return str(self._dict)	×
37
38	def __getitem__(self, key: Any):	1✔
39	return self._dict[key]	1✔
40
41	def __delitem__(self, key: Any):	1✔
42	del self._dict[key]	×
43
44	def __iter__(self):	1✔
45	return iter(self._dict)	1✔
46
47	def __len__(self):	1✔
48	return len(self._dict.keys())	×
49
50	def reversed_items(self) -> Iterator[tuple[str, Any]]:	1✔
51	"""Yield (key, value) pairs in reverse key order and reversed values."""
52	for key in reversed(list(self._dict.keys())):	×
53	for val in reversed(self._dict[key]):	×
54	yield key, val	×
55
56
57
58	def aims_bin_path_prompt(change_bin: bool \| str, save_dir: Path) -> str:	1✔
59	"""
60	Prompt the user to enter the path to the FHI-aims binary.
61
62	If it is found in .aims_bin_loc.txt, the path will be read from there, unless
63	change_bin is True, in which case the user will be prompted to enter the path again.
64
65	Parameters
66	----------
67	change_bin : Union[bool, str]
68	whether the user wants to change the binary path. If str == "change_bin", the
69	user will be prompted to enter the path to the binary again.
70	save_dir : str
71	the directory to save or look for the .aims_bin_loc.txt file
72
73	Returns
74	-------
75	binary : str
76	path to the location of the FHI-aims binary
77	"""
78	marker = (	×
79	"\n# Enter the path to the FHI-aims binary above this line\n"
80	"# Ensure that the full absolute path is provided"
81	)
82
83	def write_bin() -> str:	×
84	binary = edit(marker)	×
85	binary = str(binary).split()[0]	×
86
87	if binary is not None:	×
88	if Path(binary).is_file():	×
89	with open(f"{save_dir}/.aims_bin_loc.txt", "w+") as f:	×
90	f.write(binary)	×
91
92	else:
93	raise FileNotFoundError(	×
94	"the path to the FHI-aims binary does not exist"
95	)
96
97	else:
98	raise FileNotFoundError(	×
99	"the path to the FHI-aims binary could not be found"
100	)
101
102	return binary	×
103
104	if (	×
105	not Path(f"{save_dir}/.aims_bin_loc.txt").is_file()
106	or change_bin == "change_bin"
107	):
108	binary = write_bin()	×
109
110	else:
111	# Parse the binary path from .aims_bin_loc.txt
112	with open(f"{save_dir}/.aims_bin_loc.txt") as f:	×
113	binary = f.readlines()[0]	×
114
115	# Check if the binary path exists and is a file
116	if not Path(binary).is_file():	×
117	binary = write_bin()	×
118
119	return binary	×

maurergroup / dfttoolkit / 15077298886

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