Coverage for /builds/kinetik161/ase/ase/calculators/turbomole/writer.py: 18.75%

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

2import subprocess 

3 

4 

5def add_data_group(data_group, string=None, raw=False): 

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

7 if raw: 

8 data = data_group 

9 else: 

10 data = '$' + data_group 

11 if string: 

12 data += ' ' + string 

13 data += '\n' 

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

15 lines = contr.readlines() 

16 contr.seek(0) 

17 contr.truncate() 

18 lines.insert(2, data) 

19 contr.write(''.join(lines)) 

20 

21 

22def delete_data_group(data_group): 

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

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