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BUILD: Added compat.py to Meson build files #249

BUILD: Added compat.py to Meson build files

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.

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Check failure on line 215 in tests/test_committee.py

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@github-actions 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