1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
|
from collections.abc import Iterable
def write_incar(directory, parameters, header=None):
incar_string = generate_incar_lines(parameters)
with open(f"{directory}/INCAR", "w") as incar:
if header is not None:
incar.write(header + "\n")
incar.write(incar_string)
def generate_incar_lines(parameters):
if isinstance(parameters, str):
return parameters
elif parameters is None:
return ""
else:
incar_lines = []
for item in parameters.items():
incar_lines += list(generate_line(*item))
# Adding a newline at the end of the file
return "\n".join(incar_lines) + "\n"
def generate_line(key, value, num_spaces=0):
indent = " " * num_spaces
if isinstance(value, str):
if value.find("\n") != -1:
value = '"' + value + '"'
yield indent + f"{key.upper()} = {value}"
elif isinstance(value, dict):
yield indent + f"{key.upper()} {{"
for item in value.items():
yield from generate_line(*item, num_spaces + 4)
yield indent + "}"
elif isinstance(value, Iterable):
yield indent + f"{key.upper()} = {' '.join(str(x) for x in value)}"
else:
yield indent + f"{key.upper()} = {value}"
|
