lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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catch exceptions when prediction oxidation states #77

Closed ltalirz closed 3 years ago

ltalirz commented 3 years ago

fixes #74

The oximachine_runner would throw exceptions in a number of scenarios (no metal in structure, parsing failed, featurization failed, ...).

This commit catches these exceptions and returns an empty list of predictions in case an exception is encountered.

It also switches the test.yaml multistage protocol to use the oximachine for the initial magnetization (before, it was the only protocol using "element", which caused confusion).