Fix energy test by using unconstrained force field #78
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Test was failing as expected bond energy component was missing due to the presence of H-bond constraints in the force field.
jthorton
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Jan 27, 2026
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jthorton
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Did this test ever work then, or has something else changed which has highlighted this as broken?
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It looks like this was the breaking change in smee openforcefield/smee@a3b8986, which was merged after the last CI run for descent. |
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Description
descent/tests/targets/test_energy.py::test_predictwas failing as the expected bond energy component was removed due to the presence of H-bond constraints in the force field. Using the unconstrained version of the force field ensures that this energy component is not removed.Status