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python workflow toolkit
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DFT calculator convergence test #292

Closed bernstei closed 5 months ago

bernstei commented 5 months ago

Change the way calculator results copying checks for DFT calculator convergence to be less Vasp specific. Add test for convergence status.

bernstei commented 5 months ago

Also had to update other tests to work with the latest ASE version, since they made EMT unpickleable, and also much faster, so a test that relied on a job timing out started failing.