Andrew S. Rosen

### What new feature would you like to see? We should figure out some way to refactor the workflow engine test suites so they run every flow. This will help...

Allow for the use of `@flow`s with Jobflow

1

### What new feature would you like to see? Hinges on two things: - https://github.com/materialsproject/jobflow/pull/547 - https://github.com/materialsproject/jobflow/pull/450

Consider replacing slab/adsorbate generation functions with those from surfaxe or OCP

2

https://github.com/SMTG-Bham/surfaxe https://github.com/Open-Catalyst-Project/Open-Catalyst-Dataset/tree/main

Add some general, ASE-based MD compute jobs

5

### What new feature would you like to see? It would be nice to add in some MD workflows, ideally in [`quacc/recipes/common`](https://github.com/Quantum-Accelerators/quacc/tree/main/src/quacc/recipes) so the various codes could call it. This...

### What new feature would you like to see? We should run ONETEP recipes on production HPC machines without mocking. That said, someone needs to figure out how to compile...

### What new feature would you like to see? That's the new plugin.

Re-enable code coverage report in Python 3.12

1

### Details about the quacc environment - **quacc version**: 0.4.5 - **Python version**: 3.12.1 ### What is the issue? For some reason, the Python 3.12 GitHub actions runner is extremely...

### 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...

### How can we improve the documentation? Add recipe-specific documentation beyond each docstring on how to use a given code's recipes via minimal examples. This can be pulled from the...

### Details about the quacc environment - **quacc version**: 0.6.0 - **Python version**: 3.9+ ### What is the issue? In the [`quacc.runners.ase.run_calc` function](https://github.com/Quantum-Accelerators/quacc/blob/22b0ab14c8a6c81699e936411320f0f1a491f9c0/src/quacc/runners/ase.py#L84-L105), there is a section that updates the...