Base RaspaBaseWorkChain on BaseRestartWorkChain from aiida-core.

[yakutovicha]

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[yakutovicha]

@pzarabadip I noticed a few things here:

• example_base_workchain_gcmc_2comp.py did not converge at the end.

• examples/workchains/example_base_workchain_widom_1comp.py did not finish after 5 iterations.

• examples/workchains/example_base_workchain_gemc_1comp.py does not call handlers.

Can you have a look, please? Or should we just merge this PR and make a separate issue for those problems?

[yakutovicha]

this can only be merged after aiidateam/aiida-core#3786.

[ezpzbz]

Sure @yakutovicha. I will check them and will let you know.

[ezpzbz]

@pzarabadip I noticed a few things here:

• example_base_workchain_gcmc_2comp.py did not converge at the end.
• examples/workchains/example_base_workchain_widom_1comp.py did not finish after 5 iterations.
• examples/workchains/example_base_workchain_gemc_1comp.py does not call handlers.

Can you have a look, please? Or should we just merge this PR and make a separate issue for those problems?

I just checked these examples @yakutovicha
The reason that these are not being converged is that additional_init_cycle and additional_prod_cycle are hard-coded to 0 in handlers.
It would be great if we can make them as well as conv_threshold user-defined. So, user can pass them to builder for instance like:

builder.handler_overrides = Dict(dict={
        'check_gcmc_convergence': True,
        'conv_threshold': 0.2,
        'additional_init_cycle': 1000,
        'additional_prod_cycle': 2000
    })

I will mark the parts that needs to change separately.

[ezpzbz]

This review contains changes to fully enable checking the simulations from the convergence point of view and benefiting from handlers to solve the convergence issues if they occur.

[yakutovicha]

It would be great if we can make them as well as conv_threshold user-defined. So, user can pass them to builder for instance like:

Unfortunately, handlers do not accept additional input parameters..