🐛 PdosWorkChain: thread settings overrides to dos/projwfc - #1276
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The `get_builder_from_protocol` method populated the `code`, `parameters`
and `metadata` inputs of the `dos` and `projwfc` namespaces, but never the
`settings` input. As a result, a `settings` override (for example
`{'projwfc': {'settings': {'CMDLINE': ['-npool', '4']}}}`) was silently
dropped and never reached the builder.
Set `builder.dos.settings` and `builder.projwfc.settings` from the merged
protocol inputs when a `settings` override is provided.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01LGsT8YPFW5jT93FPWojAYf
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Thanks @elinscott! Changes look fine
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Problem
PdosWorkChain.get_builder_from_protocolnever populated thesettingsof thedosandprojwfcnamespaces. As a result anysettingsoverride for those namespaces — for exampleoverrides={'projwfc': {'settings': {'CMDLINE': ['-npool', '4']}}}— was silently dropped and never reached the builder, so it had no effect on the launchedDosCalculation/ProjwfcCalculation.Changes
Both namespaces had the identical gap, since
DosCalculationandProjwfcCalculationboth derive fromNamelistsCalculation, which exposes thesettingsport. The fix setsbuilder.dos.settingsandbuilder.projwfc.settingsfrom the merged protocol inputs whenever asettingsoverride is provided, matching the way the siblingcode/parameters/metadatainputs are already threaded.Tests
Added
test_settings_overridestotests/workflows/protocols/test_pdos.py, which passessettingsoverrides for both thedosandprojwfcnamespaces and asserts they land on the builder. The test fails on the pre-fix code (thesettingsinput is absent) and passes with the fix.