mp-pyrho

from pymatgen.core import Structure from mp_pyrho.grid import RhoGrid import numpy as np # Create a dummy structure (e.g., a simple cubic perovskite) structure = Structure.from_spacegroup("Pm-3m", [3.8], ["Fe", "O"], [[0, 0, 0], [0.5, 0.5, 0.5]]) # Create dummy 3D volumetric data (e.g., 20x20x20 points) # In a real scenario, this would be loaded from a CHGCAR, LOCPOT, or similar file dummy_grid_data = np.random.rand(20, 20, 20) # Initialize RhoGrid object with the structure and volumetric data rho_grid = RhoGrid(structure=structure, grid_data=dummy_grid_data) # Regrid the data to a new target resolution (e.g., 0.1 Å) # The output is a 3D NumPy array regridded_data = rho_grid.regrid(target_resolution=0.1) print(f"Original grid shape: {rho_grid.grid_data.shape}") print(f"Shape of regridded data: {regridded_data.shape}") # Featurize the regridded data # For mp-pyrho >= 0.5.0, `vectorize_grid` defaults to True and `center_method` to 'mass' features_vectorized = rho_grid.featurize(target_resolution=0.1) print(f"Shape of features (vectorized): {features_vectorized.shape}") # If you need the 3D grid output from featurize, set vectorize_grid=False features_3d_grid = rho_grid.featurize(target_resolution=0.1, vectorize_grid=False) print(f"Shape of features (3D grid): {features_3d_grid.shape}")