openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
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Testing fixes #169

Closed jthorton closed 3 years ago

jthorton 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=0.23.0 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}]]

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #169 (4b3abeb) into master (627755b) will increase coverage by 0.08%. The diff coverage is n/a.