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')