def execute_xtb():
logger.info(f'Setting the number of OMP threads to {calc.n_cores}')
os.environ['OMP_NUM_THREADS'] = str(calc.n_cores)
run_external(params=[calc.method.path, calc.input.filename] +
flags,
output_filename=calc.output.filename)
def execute_orca():
run_external(params=[calc.method.path, calc.input.filename],
output_filename=calc.output.filename)
def test():
params = ['python', 'echo_test.py']
utils.run_external(params=params, output_filename='test.txt')
