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switch from calc.get_property to calc.results.get #359

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Merged
gelzinyte merged 2 commits into from
Jul 17, 2025
Merged

switch from calc.get_property to calc.results.get #359

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b51d804
switch from calc.get_property to calc.results.get
gelzinyte Jul 16, 2025
2c95d8e
typo
gelzinyte Jul 17, 2025
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18 changes: 6 additions & 12 deletions wfl/utils/save_calc_results.py
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Original file line number Diff line number Diff line change
Expand Up @@ -60,30 +60,24 @@ def save_calc_results(atoms, *, prefix, properties):
if prefix + p in atoms.arrays:
del atoms.arrays[prefix + p]

# Make note of implemented properties, if applicable
if isinstance(atoms.calc, SinglePointCalculator):
calc_implemented_properties=None
else:
calc_implemented_properties=atoms.calc.implemented_properties

# copy per-config and per-atom results
config_results = {}
atoms_results = {}
for prop_name in properties:
# Sometimes a property is in `calc.results`, but not in `calc.implemented_properties`
# and `calc.get_property` fails later. Skip those.
if calc_implemented_properties is not None and prop_name not in calc_implemented_properties:
continue
if prop_name not in atoms.calc.results:
from ase.calculators.calculator import PropertyNotPresent
raise PropertyNotPresent(f"{prop_name} is not one of the calculated properties "
f"({atoms.calc.results.keys()}).")
if prop_name == 'energy':
try:
config_results['energy'] = atoms.get_potential_energy(force_consistent=True)
except PropertyNotImplementedError:
config_results['energy'] = atoms.get_potential_energy()
continue
if prop_name in per_config_properties:
config_results[prop_name] = atoms.calc.get_property(prop_name, allow_calculation=False)
config_results[prop_name] = atoms.calc.results.get(prop_name)
if prop_name in per_atom_properties:
atoms_results[prop_name] = atoms.calc.get_property(prop_name, allow_calculation=False)
atoms_results[prop_name] = atoms.calc.results.get(prop_name)
try:
if prefix is not None:
config_results['converged'] = atoms.calc.converged
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