Closed shoubhikraj closed 3 months ago
Attention: Patch coverage is 98.45758%
with 6 lines
in your changes missing coverage. Please review.
Project coverage is 97.43%. Comparing base (
76398fc
) to head (fb4328b
).
Files | Patch % | Lines |
---|---|---|
autode/opt/optimisers/qa.py | 92.53% | 5 Missing :warning: |
autode/opt/optimisers/crfo.py | 98.91% | 1 Missing :warning: |
:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.
@t-young31 Hi, do you know why the tests are failing with a RecursionError on a numpy allclose call? I have no idea how this error is happening.
looks like a major numpy update (https://github.com/duartegroup/autodE/actions/runs/9922667636/job/27421474592?pr=345#step:5:148) – will have a look for a solution.
edit: Looks like we're hitting:
https://github.com/numpy/numpy/blob/7bff2754f64cb855c39b59cf6d0b7bc51fe49a61/numpy/_core/numeric.py#L2419 https://github.com/duartegroup/autodE/blob/2f3af32fc7806b7175133220506f0eb54c66ab13/autode/values.py#L622 ♻️
@t-young31 Could you have one last check before merge please?
(1) Adds a linear combination of bonds as a primitive (2) Trust radius quasi-Newton optimiser
Checklist