BUILD: Added compat.py
to Meson build files
#249
GitHub Actions / JUnit Test Report
failed
Jul 16, 2024 in 0s
802 tests run, 59 skipped, 1 failed.
Annotations
Check failure on line 215 in tests/test_committee.py
github-actions / JUnit Test Report
test_committee.test_committeeuncertainty_calculate
KeyError: 'energy'
Raw output
committee_calibrated = Committee Status
=================
# members: 10
# atoms: 150
... 15
# IDs: 15
def test_committeeuncertainty_calculate(committee_calibrated):
calculator = matscipy.calculators.committee.CommitteeUncertainty(committee=committee_calibrated)
test_data = ase.io.read(os.path.join(f'{os.path.dirname(__file__)}/committee_data/test_data.xyz'), ':')
for atoms_i in test_data:
calculator.calculate(atoms=atoms_i, properties=['energy', 'forces'])
for prop_j in ['energy', 'energy_uncertainty']:
> np.testing.assert_array_almost_equal(calculator.results[prop_j], atoms_i.info[prop_j], decimal=6,
err_msg=f'Missmatch in property \'{prop_j}\'')
E KeyError: 'energy'
test_committee.py:215: KeyError
Loading