castepxbin

import numpy as np from castepxbin.pdos_bin import PdosBinReader # Assuming you have a castep.pdos_bin file generated by CASTEP # For demonstration, we'll create a dummy file. In a real scenario, # this path would point to your actual CASTEP output. dummy_pdos_data = { 'kpoints': np.random.rand(5, 3), # Dummy k-points 'num_spins': 1, 'num_bands': 10, 'num_species': 2, 'num_proj_per_species': 9, # s, p_x, p_y, p_z, d_xy, d_yz, d_zx, d_x2y2, d_z2 'eigenvalues': np.random.rand(1, 5, 10), # spin, kpoint, band 'weights': np.random.rand(1, 5, 10, 2, 9), # spin, kpoint, band, species, projection 'efermi': 0.0 } # In a real scenario, you'd have a pdos_bin file. # The library is for reading existing files, not creating them. # This part is just to make the example runnable without an actual file. # For a true quickstart, you'd replace 'path_to_your_file.pdos_bin' # with an actual file path. # Example usage with a placeholder path: file_path = 'path_to_your_castep.pdos_bin' try: reader = PdosBinReader(file_path) # Access data, e.g., eigenvalues, weights eigenvalues = reader.get_eigenvalues() pdos_weights = reader.get_total_weights() print(f"Successfully read {file_path}") print(f"Eigenvalues shape: {eigenvalues.shape}") print(f"PDOS weights shape: {pdos_weights.shape}") except FileNotFoundError: print(f"Error: The file '{file_path}' was not found. Please provide a valid CASTEP .pdos_bin file.") except Exception as e: print(f"An error occurred: {e}")