py4vasp

import py4vasp as pv import matplotlib.pyplot as plt import os # This example assumes a VASP calculation's output files # (especially VASP_H5_data.h5) are present in the 'example_calc_path' directory. # Replace 'example_calc_path' with the actual directory containing your VASP output. # For demonstration, we use a placeholder and handle potential errors. # If you have VASP output in a specific directory, set it here: example_calc_path = os.environ.get("VASP_CALC_PATH", ".") # Defaults to current directory try: # Initialize a Calculation object from the path calc = pv.Calculation(example_calc_path) # Access and plot the Density of States (DOS) if hasattr(calc, 'dos') and calc.dos.is_readable(): print(f"Loading DOS from: {example_calc_path}") dos_plot = calc.dos.plot() # dos_plot.show() # Uncomment to display the plot (requires matplotlib backend) # Export DOS data to a dictionary dos_data = calc.dos.to_dict() print("DOS data keys:", dos_data.keys()) else: print(f"DOS data not found or not readable in '{example_calc_path}'.") print("Ensure VASP_H5_data.h5 exists and contains DOS information.") except Exception as e: print(f"Error accessing VASP calculation at '{example_calc_path}': {e}") print("Please ensure the path is correct and contains valid VASP HDF5 output files.") # Example of accessing the band structure data object directly bands_object = pv.data.band() print(f"\nExample of accessing band structure data object: {bands_object}") # bands_object.plot().show() # Would require a VASP_H5_data.h5 with band data