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24 lines
916 B
24 lines
916 B
from cmmde_data import atomic_numbers, reference_states, chemical_symbols |
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def get_element_info(symbol, latticeconstant): |
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if isinstance(symbol, str): |
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atomic_number = atomic_numbers[symbol] |
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else: |
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atomic_number = symbol |
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symbol = chemical_symbols[atomic_number] |
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if latticeconstant is None: |
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if reference_states[atomic_number]['symmetry'] in ['fcc', 'bcc', 'sc']: |
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lattice_constant = reference_states[atomic_number]['a'] |
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else: |
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raise NotImplementedError( |
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("Cannot guess lattice constant of a %s element." % |
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(reference_states[atomic_number]['symmetry'],))) |
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else: |
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if isinstance(latticeconstant, (int, float)): |
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lattice_constant = latticeconstant |
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else: |
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raise ValueError("Lattice constant must be of type int or float.") |
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return symbol, atomic_number, lattice_constant
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