diff --git a/pyqchem/qchem_core.py b/pyqchem/qchem_core.py index ade5d44..6d5ffbb 100644 --- a/pyqchem/qchem_core.py +++ b/pyqchem/qchem_core.py @@ -8,6 +8,7 @@ import hashlib import pickle import warnings +import copy if sys.version_info[0] < 3 or sys.platform in ["win32", "cygwin"] or os.getenv('PYQCHEM_CACHE') == '1': @@ -255,6 +256,7 @@ def remote_run(input_file_name, work_dir, fchk_file, remote_params, use_mpi=Fals :return: output, err: Q-Chem standard output and standard error """ import paramiko + remote_params = copy.deepcopy(remote_params) # get precommands commands = remote_params.pop('precommand', []) @@ -584,8 +586,10 @@ def get_output_from_qchem(input_qchem, # Q-Chem calculation if output is None or force_recalculation is True: if remote is None: + print('local:') output, err = local_run(temp_filename, work_dir, fchk_filename, use_mpi=use_mpi, processors=processors) else: + print('Remote:') output, err = remote_run(temp_filename, work_dir, fchk_filename, remote, use_mpi=use_mpi, processors=processors) if not finish_ok(output):