diff --git a/tests/qchem/jobs/test_core.py b/tests/qchem/jobs/test_core.py index bdbd861a9..33749feb3 100644 --- a/tests/qchem/jobs/test_core.py +++ b/tests/qchem/jobs/test_core.py @@ -1,5 +1,4 @@ import os -import sys from pathlib import Path import numpy as np @@ -18,13 +17,14 @@ from atomate2.qchem.jobs.core import FreqMaker, OptMaker, SinglePointMaker -curr_dir = Path(os.path.dirname(sys.argv[0])) +# curr_dir = Path(os.path.dirname(sys.argv[0])) # Specify the file name file_name = "H2O.xyz" # Construct the full path -mol_path = curr_dir / file_name +# mol_path = curr_dir / file_name +mol_path = Path(os.path.abspath(file_name)) H2O_structure = Molecule.from_file(mol_path)