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# fmt: off
"""
Execution of turbomole binaries and scripts:
define, dscf, grad, ridft, rdgrad, aoforce, jobex, NumForce
"""
import os
from subprocess import PIPE, Popen
def get_output_filename(basename):
"""return the output file name from the basename of the executable"""
return 'ASE.TM.' + basename + '.out'
def check_bad_output(stderr):
"""check status written in stderr by turbomole executables"""
if 'abnormally' in stderr or 'ended normally' not in stderr:
raise OSError(f'Turbomole error: {stderr}')
def execute(args, input_str=''):
"""executes a turbomole executable and process the outputs"""
stdout_file = get_output_filename(os.path.basename(args[0]))
with open(stdout_file, 'w') as stdout:
proc = Popen(args, stdin=PIPE, stderr=PIPE, stdout=stdout,
encoding='ASCII')
_stdout_txt, stderr_txt = proc.communicate(input=input_str)
check_bad_output(stderr_txt)
return stdout_file
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