Coverage for /builds/ase/ase/ase/calculators/turbomole/writer.py: 18.75%

1# fmt: off 

2 

3"""Module containing code to manupulate control file""" 

4import subprocess 

5 

6 

7def add_data_group(data_group, string=None, raw=False): 

8 """write a turbomole data group to control file""" 

9 if raw: 

10 data = data_group 

11 else: 

12 data = '$' + data_group 

13 if string: 

14 data += ' ' + string 

15 data += '\n' 

16 with open('control', 'r+') as contr: 

17 lines = contr.readlines() 

18 contr.seek(0) 

19 contr.truncate() 

20 lines.insert(2, data) 

21 contr.write(''.join(lines)) 

22 

23 

24def delete_data_group(data_group): 

25 """delete a turbomole data group from control file""" 

26 subprocess.run(['kdg', data_group], check=True)