Give priority to overrides when setting FIXED_COORDS and cell_dofree#1218
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dbidoggia wants to merge 1 commit intoaiidateam:mainfrom
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Give priority to overrides when setting FIXED_COORDS and cell_dofree#1218dbidoggia wants to merge 1 commit intoaiidateam:mainfrom
FIXED_COORDS and cell_dofree#1218dbidoggia wants to merge 1 commit intoaiidateam:mainfrom
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Ciao!
Now in some cases
FIXED_COORSandcell_dofreeparameters passed as overrides toget_builder_from_protocolinPwRelaxWorkChaingot overridden in some cases.In some cases maybe a good idea to prevent meaningless combination of parameters, on the other side prevents the user to really set the parameter he wants (for example for a 2D system with pbc=TTF now only cell_dofree=2Dxy is allowed, however he may want to set it to x in order to adjust only v1_x component, or maybe he really wants to adjust also z direction because he wants to find out the 3D structure out of the 2D initial one).
In general if the user sets some
overridesI would leave to him the responsibility of the meaningfulness of parameters unless they would give rise to critical issues.