Espresso: long-term wishlist

[tomdemeyere]

What new feature would you like to see?

Writing ideas here, to remember them and hopefully get other people inspired to contribute as well, please feel free to comment on any point if you feel like it is not relevant to quacc:

• Flexible grid-parallelization to perform ph.x representation-based parallelization. (Done in Espresso: Dynamic phonon workflow #1404)
• Flows that use external algorithms (ASE opt, Sella, ...) for optimization/MD/TS/ML. Ideally, there should be a way to pass a flow/job to these optimizers (instead of only a calculator). The aim is to not only calculate energy/force at each step but to perform additional calculations/actions.
• Extension of quacc.calculators.espresso.Espresso for a full compatibility with neb.x.
• Add sanity checks to the quacc.calculators.espresso.Espresso calculator to print warning(s) when the user performs actions that are known to lead to errors/inaccuracies, and where the binaries do not print a specific message/error.
• Add other pseudopotential libraries (GBRV, SG15, ...) into the preset tables.