Run one SCF calculation for all plugins #631
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superstar54
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depending on a plugin the settings might be different, perhaps just try to link bands and pdos , but not all plugins. |
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Hi @superstar54, as we discussed, maybe part of the solution can be to exploit the caching mechanism. However for now all the plugins are submitted at the same time, so no time to create the caching record. |
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logic: run a scf if no property is selected and no relax |
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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
SCFstep in the main workflow before running any plugins. On the plugin side, I added arequires_scfandfrom_ctxkeys. 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
scfnamespace is required in thePwBandsWorkChain. In principle, one can remove this requirement so that it can usescfcalculation from other calculations.Hi @mbercx , am I correct on this?