Try and pin qcelemental to fix the psi4 local compute tests.
The psi4 CI testing seems to have broken around the time of the new qcelemental=0.23.0 release. The error is due to a numpy array not being converted to a list before trying to form the JSON when saving results in a qcfractal db. Unfortunately the error is truncated in the CI report so we can't see which property is causing the issue.
File "/usr/share/miniconda/envs/test/lib/python3.7/json/encoder.py", line 179, in default
raise TypeError(f'Object of type {o.__class__.__name__} '
sqlalchemy.exc.StatementError: (builtins.TypeError) Object of type ndarray is not JSON serializable
[SQL: INSERT INTO result (id, program, driver, method, basis, molecule, keywords, return_result, properties, wavefunction, wavefunction_data_id) VALUES (%(id)s, %(program)s, %(driver)s, %(method)s, %(basis)s, %(molecule)s, %(keywords)s, %(return_result)s, %(properties)s, %(wavefunction)s, %(wavefunction_data_id)s)]
[parameters: [{'properties': {'calcinfo_nbasis': 9, 'calcinfo_nmo': 9, 'calcinfo_nalpha': 5, 'calcinfo_nbeta': 5, 'calcinfo_natom': 5, 'nuclear_repulsion_energy': ... (4300 characters truncated) ... 'method': 'hf', 'wavefunction': None, 'basis': 'sto-3g', 'keywords': '2', 'driver': <DriverEnum.gradient: 'gradient'>, 'wavefunction_data_id': None}]]
codecov[bot]
commented
3 years ago
Description
Try and pin qcelemental to fix the psi4 local compute tests.
The psi4 CI testing seems to have broken around the time of the new
qcelemental=0.23.0release. The error is due to a numpy array not being converted to a list before trying to form the JSON when saving results in a qcfractal db. Unfortunately the error is truncated in the CI report so we can't see which property is causing the issue.Status