aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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Fix `max_iterations` not overridden and add tests for `PhBaseWorkChain` protocols #984

Closed bastonero closed 1 year ago

bastonero commented 1 year ago

All the base workchains were missing to override the max_iterations input. The PhBaseWorkChain.get_builder_from_protocol was still untested. Tests are added and the electronic_type input is added as well to allow for the automated/user-friendly computation of dielectric and effective charges tensors when needed (i.e. for insulators).