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
|
# fmt: off
"""Module containing code to manupulate control file"""
import subprocess
def add_data_group(data_group, string=None, raw=False):
"""write a turbomole data group to control file"""
if raw:
data = data_group
else:
data = '$' + data_group
if string:
data += ' ' + string
data += '\n'
with open('control', 'r+') as contr:
lines = contr.readlines()
contr.seek(0)
contr.truncate()
lines.insert(2, data)
contr.write(''.join(lines))
def delete_data_group(data_group):
"""delete a turbomole data group from control file"""
subprocess.run(['kdg', data_group], check=True)
|
