Coverage for /builds/kinetik161/ase/ase/io/vasp_parsers/incar_writer.py: 100.00%

1from collections.abc import Iterable 

2 

3 

4def write_incar(directory, parameters, header=None): 

5 incar_string = generate_incar_lines(parameters) 

6 with open(f"{directory}/INCAR", "w") as incar: 

7 if header is not None: 

8 incar.write(header + "\n") 

9 incar.write(incar_string) 

10 

11 

12def generate_incar_lines(parameters): 

13 if isinstance(parameters, str): 

14 return parameters 

15 elif parameters is None: 

16 return "" 

17 else: 

18 incar_lines = [] 

19 for item in parameters.items(): 

20 incar_lines += list(generate_line(*item)) 

21 # Adding a newline at the end of the file 

22 return "\n".join(incar_lines) + "\n" 

23 

24 

25def generate_line(key, value, num_spaces=1): 

26 indent = " " * num_spaces 

27 if isinstance(value, str): 

28 if value.find("\n") != -1: 

29 value = '"' + value + '"' 

30 yield indent + f"{key.upper()} = {value}" 

31 elif isinstance(value, dict): 

32 yield indent + f"{key.upper()} {{" 

33 for item in value.items(): 

34 yield from generate_line(*item, num_spaces + 4) 

35 yield indent + "}" 

36 elif isinstance(value, Iterable): 

37 yield indent + f"{key.upper()} = {' '.join(str(x) for x in value)}" 

38 else: 

39 yield indent + f"{key.upper()} = {value}"