diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py index be3bf1de5..0b02139de 100644 --- a/dpdata/plugins/ase.py +++ b/dpdata/plugins/ase.py @@ -79,6 +79,12 @@ def from_labeled_system(self, atoms: ase.Atoms, **kwargs) -> dict: RuntimeError ASE will raise RuntimeError if the atoms does not have a calculator + + + Note that this method will try to load virials from the following sources: + - atoms.info['virial'] + - atoms.info['virials'] + - converted from stress tensor """ from ase.calculators.calculator import PropertyNotImplementedError @@ -167,13 +173,7 @@ def to_system(self, data, **kwargs): return structures def to_labeled_system(self, data, *args, **kwargs): - """Convert System to ASE Atoms object. - - Note that this method will try to load virials from the following sources: - - atoms.info['virial'] - - atoms.info['virials'] - - converted from stress tensor - """ + """Convert System to ASE Atoms object. """ from ase import Atoms from ase.calculators.singlepoint import SinglePointCalculator