diff --git a/README.md b/README.md index 605fd69..c56359c 100644 --- a/README.md +++ b/README.md @@ -117,11 +117,11 @@ database.create_database(prog_bar=True) # define the 3D grid - grid_info = { +grid_info = { 'number_of_points': [30,30,30], 'resolution': [1.,1.,1.], 'atomic_densities': {'C': 1.7, 'N': 1.55, 'O': 1.52, 'S': 1.8}, - } +} # Map the features database.map_features(grid_info,try_sparse=True, time=False, prog_bar=True)