Adapt the IsothermAccurateWorkChain #111
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@ElMouba could you explain what the changes are trying to accomplish, and what is going wrong? |
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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): 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 !! |
| inter = scipy.stats.linregress([preg1, preg2, preg3], [conv1*load1, conv2*load2, conv3*load3])[1] | ||
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| self.ctx.pressure = (self.ctx.geom['Estimated_saturation_loading'] - inter)/slope | ||
| self.ctx.gcmc_1 += 1 |
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Should that be
| self.ctx.gcmc_1 += 1 | |
| self.ctx.gcmc_i += 1 |
?
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I am sorry, it was a typo but it changes nothing !!
I am trying something now and will let you know if it works.
In the outline of the workchain, a new gcmc calculation is called only if the While loop returns True.
The fact that we have return False there then it converges and exits.
I switched it to True and added a dummy condition as False afterwards.
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Is the gcmc at least running now?
Could you commit & push your changes?
Draft Pull request with changes from @ElMouba to the
IsothermAccurateWorkChain.