Quantum-Accelerators
Better handling of parallel flags for ONETEP and Espresso
What new feature would you like to see?
Most recipes have, in addition to the binary, a global quacc setting for the parallelization flags (e.g. srun -N 2 blah blah). This is something that gets applied to all jobs but can be modified on-the-fly via environment variables.
For Espresso, we don't currently have such setting, which means users need to provide it in each and every recipe (via the clunky parallel_info kwarg). This is very annoying (ongoing attempt in #1530).
For ONETEP, the approach is based on the parallel_info kwarg but there is a global setting. That said, setting a dictionary as a global setting is kind of annoying since you can't use the CLI for that.
ASE needs to figure out what it's doing upstream, and then we need to adjust accordingly. As things are right now, modifying the execution command with these two calculators is a big ol' mess.
