aim2dat.io.cif

Read and write cif files.

Module Contents

Functions

read_file(file_name[, extract_structures, ...])

Read cif file.
aim2dat.io.cif.read_file(file_name, extract_structures=False, strct_check_chem_formula=True, strct_get_sym_op_from_sg=True)[source]

Read cif file.

Parameters:

  • file_name (str) – Path to the cif file.

  • extract_structures (bool (optional)) – Whether to extract alls crystal structures and add them to the output dictionary with the key 'structures'.

  • strct_check_chem_formula (bool (optional)) – Check the chemical formula given by field matches with the structure.

  • strct_get_sym_op_from_sg (bool (optional)) – Add symmetry operations based on the space group to add symmetry equivalent sites to the structures.

Returns:

dict – Output dictionary.