Here is a first attempt to exploit the AiiDA framework to compute all the needed properties with a dedicated workflow manager, which can submit, parse and handle possible issues in automated fashion.
A first draft is proposed subclassing the Ensemble to a more dedicated AiiDAEnsemble. Currently, I started with the aiida-quantumespresso interface, but the idea is immediately generalisable to the aiida-common-workflows, which can already compute energies, forces and stresses with 14 quantum engines.
Here is a first attempt to exploit the AiiDA framework to compute all the needed properties with a dedicated workflow manager, which can submit, parse and handle possible issues in automated fashion.
A first draft is proposed subclassing the
Ensembleto a more dedicatedAiiDAEnsemble. Currently, I started with theaiida-quantumespressointerface, but the idea is immediately generalisable to theaiida-common-workflows, which can already compute energies, forces and stresses with 14 quantum engines.