Run one SCF calculation for all plugins #631
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Currently, plugins are independent, meaning one plugin will not know what other plugins are running. Thus, when selecting both Bands and DOS, the app will run two completely independent SCFs in parallel.
This PR adds one
SCF
step in the main workflow before running any plugins. On the plugin side, I added arequires_scf
andfrom_ctx
keys. If any plugin asks a SCF calculation, the main workchain will do that, and save the scf folder asctx.scf_folder
, so that the plugins can use it.However, this PR is blocked by aiida-quantumespresso, because the
scf
namespace is required in thePwBandsWorkChain
. In principle, one can remove this requirement so that it can usescf
calculation from other calculations.Hi @mbercx , am I correct on this?