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Adapt the IsothermAccurateWorkChain #111

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Adapt the IsothermAccurateWorkChain #111

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22 changes: 20 additions & 2 deletions aiida_lsmo/workchains/isotherm_accurate.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@
import os
import functools
import ruamel.yaml as yaml
import scipy.stats

from aiida.plugins import CalculationFactory, DataFactory, WorkflowFactory
from aiida.orm import Dict, Str, SinglefileData
Expand Down Expand Up @@ -540,8 +541,25 @@ def should_run_another_gcmc_highp(self):
self.ctx.pressure_old = self.ctx.pressure
self.ctx.pressure = self.ctx.pressure_old + min(self.ctx.dpmax, dp_computed)

if self.ctx.pressure > self.ctx.psat:
return False # Converged
if self.ctx.gcmc_loading_average > 0.5 * self.ctx.geom['Estimated_saturation_loading']:
# Compute slope of straight line
preg1 = list(self.ctx.raspa_gcmc[-3].outputs.output_parameters['framework_1']['components'].values())[0]['partial_pressure']/100000
preg2 = list(self.ctx.raspa_gcmc[-2].outputs.output_parameters['framework_1']['components'].values())[0]['partial_pressure']/100000
preg3 = list(self.ctx.raspa_gcmc[-1].outputs.output_parameters['framework_1']['components'].values())[0]['partial_pressure']/100000
conv1 = list(self.ctx.raspa_gcmc[-3].outputs.output_parameters['framework_1']['components'].values())[0]['conversion_factor_molec_uc_to_mol_kg']
conv2 = list(self.ctx.raspa_gcmc[-2].outputs.output_parameters['framework_1']['components'].values())[0]['conversion_factor_molec_uc_to_mol_kg']
conv3 = list(self.ctx.raspa_gcmc[-1].outputs.output_parameters['framework_1']['components'].values())[0]['conversion_factor_molec_uc_to_mol_kg']
load1 = list(self.ctx.raspa_gcmc[-3].outputs.output_parameters['framework_1']['components'].values())[0]['loading_absolute_average']
load2 = list(self.ctx.raspa_gcmc[-2].outputs.output_parameters['framework_1']['components'].values())[0]['loading_absolute_average']
load3 = list(self.ctx.raspa_gcmc[-1].outputs.output_parameters['framework_1']['components'].values())[0]['loading_absolute_average']

slope = scipy.stats.linregress([preg1, preg2, preg3], [conv1*load1, conv2*load2, conv3*load3])[0]
inter = scipy.stats.linregress([preg1, preg2, preg3], [conv1*load1, conv2*load2, conv3*load3])[1]

self.ctx.pressure = (self.ctx.geom['Estimated_saturation_loading'] - inter)/slope
self.ctx.gcmc_1 += 1
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Should that be

Suggested change
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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still not working :(

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Is the gcmc at least running now?

Could you commit & push your changes?

self.ctx.gcmc_loading_average = self._get_last_loading_molkg()
return False # Converged

self.ctx.gcmc_i += 1
return True # Didn't converge yet
Expand Down