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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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Adapt the IsothermAccurateWorkChain #111

Open mbercx opened 1 year ago

mbercx commented 1 year ago

Draft Pull request with changes from @ElMouba to the IsothermAccurateWorkChain.

mbercx commented 1 year ago

@ElMouba could you explain what the changes are trying to accomplish, and what is going wrong?

ElMouba commented 1 year ago

Previously, when the last pressure point calculated was higher than the saturation pressure, the workchain should stop and converge. Now, I changed a bit the logic (for a different application): When the last uptake calculated is higher than half of the saturation uptake, calculate the last pressure point, run gcmc for that last pressure point then exit (converge). What's happening in reality is that the last pressure point is calculated correctly but the gcmc doesn't run and the last pressure point in the output dictionary is being replaced by the one calculated last.

I also tried another way by defining a totally new function for that last calculation and add it to the outline of the workchain and still didn't work. The logic seems to me an easy one to implement, but I am not being able to !!