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logsdail / carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models
GNU General Public License v3.0
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Always check stress in is_converged() if present in results #168

Open ikowalec opened 2 months ago

ikowalec commented 2 months ago

Formerly, if 'forces' and 'stress' were present, 'forces' would take priority and 'stress' was not checked.

Now both properties are checked against fmax if available in Atoms.calc.results

logsdail commented 2 months ago

There seems to be a new weird error relating to the requirements file in the CI, which I don’t think you’ve touched?

ikowalec commented 2 months ago

There seems to be a new weird error relating to the requirements file in the CI, which I don’t think you’ve touched?

No, I have not. The tests are passing locally.