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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Mar 18, 2024
1 parent 02b4dac commit 45c8018
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion dpdata/plugins/ase.py
Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,9 @@ def from_system(self, atoms: "ase.Atoms", **kwargs) -> dict:
data dict
"""
symbols = atoms.get_chemical_symbols()
atom_names = list(dict.fromkeys(symbols)) # use: list(set(symbols)) cannot maintain the order of items
atom_names = list(
dict.fromkeys(symbols)
) # use: list(set(symbols)) cannot maintain the order of items
atom_numbs = [symbols.count(symbol) for symbol in atom_names]
atom_types = np.array([atom_names.index(symbol) for symbol in symbols]).astype(
int
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