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Fix max_iterations not overridden and add tests for PhBaseWorkChain protocols #984

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merged 2 commits into from
Nov 23, 2023

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bastonero
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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).

The `PhBaseWorkChain.get_builder_from_protocol` was untested.
Tests are added, and the `electronic_type` input is added to allow
for the computation of the dielectric and effective charge tensors
when an insulator is in input. This is useful in other workchains, so
that the `electronic_type` input can be passed seamlessly as a
kwargs input at an higher level.
Fixes #966

All the base workchains missed to override the `max_iterations`
input. This is now fixed for all of them.
@bastonero bastonero requested review from mbercx and sphuber November 23, 2023 17:17
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All good, thanks @bastonero

@sphuber sphuber merged commit 9061ea5 into main Nov 23, 2023
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@sphuber sphuber deleted the fix/overrides branch November 23, 2023 21:15
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2 participants