diff --git a/examples/pyridineDensOverlap/example_pyridine_density_overlap.py b/examples/pyridineDensOverlap/example_pyridine_density_overlap.py index ede0cf96..61f85c5d 100644 --- a/examples/pyridineDensOverlap/example_pyridine_density_overlap.py +++ b/examples/pyridineDensOverlap/example_pyridine_density_overlap.py @@ -22,8 +22,16 @@ def example_pyridine_density_overlap(): with zipfile.ZipFile("sample.zip", "r") as zip_ref: zip_ref.extractall(".") - generate_conv_rho(["-s", "LOCPOT.xsf", "-t", "tip/CHGCAR.xsf", "-B", "1.0", "-E"]) - generate_elff(["-i", "LOCPOT.xsf", "--tip_dens", "tip/CHGCAR.xsf", "--Rcore", "0.7", "--energy", "--doDensity"]) + if not Path("tip/density_CO.xsf").exists(): + urllib.request.urlretrieve("https://zenodo.org/records/14222456/files/CO_tip.zip?download=1", "tip.zip") + # Unzip the file using python tools only + with zipfile.ZipFile("tip.zip", "r") as zip_ref: + # Make "tip" directory if it does not exist + Path("tip").mkdir(exist_ok=True) + zip_ref.extractall("tip") + + generate_conv_rho(["-s", "LOCPOT.xsf", "-t", "tip/density_CO.xsf", "-B", "1.0", "-E"]) + generate_elff(["-i", "LOCPOT.xsf", "--tip_dens", "tip/density_CO.xsf", "--Rcore", "0.7", "--energy", "--doDensity"]) generate_dftd3(["--input", "LOCPOT.xsf", "--df_name", "PBE"]) relaxed_scan(