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25 lines
916 B
25 lines
916 B
2 years ago
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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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