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bjodah / chempy

⚗ A package useful for chemistry written in Python
BSD 2-Clause "Simplified" License
548 stars 79 forks source link

Two pytests are failing in our GitHub Action #215

Open cclauss opened 1 year ago

cclauss commented 1 year ago

The two failing pytests in #213 should be fixed. Exception: Solving failed, conditional_maxiter reached

bjodah commented 1 year ago

Can you provide a direct link to the logs? I browsed some but couldn't immediately find the errors: https://github.com/bjodah/chempy/actions

cclauss commented 1 year ago

https://github.com/bjodah/chempy/actions/runs/3217972665/jobs/5261579103#step:16:12

bjodah commented 1 year ago

Thanks, my guess is that the underlying solver (I think those tests are using scipy's solvers) may have changed some defaults of the solver settings. It's often tricky to get nonlinear solvers to converge, so I'm not too alarmed about these failures, but we should definitely fix them so that all tests do pass. I'm OK with putting a @xfail decorator on those tests as well.