IsothermMultiCompWorkChain

IsothermMultiCompWorkChain is developed on top of IsothermWC of aiida-lsmo.

Herein, the possibility of performing multi-component isotherm simulations has been added to the workchain along with few changes in the original calcfunctions and decision making functions.

The main changes are as follow:

• As the workchain has a decision-making step based on the pore diameter, I have added this calculation and also surface area one to the run_zeopp part. the other change here is running the calculations for all components in parallel.
• In should_run_widom, 1) I have added the pore diameter criteria in addition to POAV. 2) the geometric_outputs will be nested for each component and block files.
• Widom calculations are also done in parallel for all components.
• In _should_run_gcmc, the decision-making process is based on ideal selectivity. I have put three protocols as always, loose, and tight. The always will skip this check, loose will only check comp1 against comp2, and tight` checks comp1 against all other components in the mixture and they all return True if the ideal_selectivity is above the ideal_selectivity_threshold.
• I have changed the _update_param_for_gcmc to _update_param_input_for_gcmc as I am updating the inputs for block pockets too. As we are dealing with multi-component, here we also add IdentityChangeProbability.
• There are also changes in get_isotherm_output to handle the multi-component calculation.

---

TODO:

1. Adopt choose_pressure_points to generate linear or log range of pressure points.
2. Add a paralle version which would run all the simulations in parallel rather using the restart.
3. Add convergence check. Needs improvement in aiida-raspa plugin.