Andrew S. Rosen

Support Parsl special options: `parsl_resource_specification`, `stdout`, `stderr`, and `walltime`

1

### What new feature would you like to see? As shown [here](https://github.com/Parsl/parsl/blob/53734b54e85f784e8a99be6e9edbffed812d94a3/parsl/app/app.py#L64-L71), we need to be able to support Parsl "special options" with `@job` decorators: namely, `parsl_resource_specification`, `stdout`, `stderr`, and...

### What new feature would you like to see? https://github.com/Quantum-Accelerators/quacc/blob/a1101d7a344e993f26bb5a7037f6fb45f9b395ba/src/quacc/recipes/vasp/mp.py#L113 Here, we run the MP validation scheme to log a warning if the results do not match MP compatibility. However,...

### What would you like to report? We want to make sure we catch a specific exception. When done, the following lines in `pyproject.toml` should be removed: https://github.com/Quantum-Accelerators/quacc/blob/d95ca63dab1e2ca33930b4254a0bd8416c88bad8/pyproject.toml#L161-L163

### What new feature would you like to see? In `settings.py`, there are a few preset directory settings like `VASP_PRESET_DIR`. We should support a list of directories so that users...

### What would you like to report? https://github.com/Quantum-Accelerators/quacc/blob/76d85e1fc2308fa70ab47bc94c4b0791e1456f76/tests/core/recipes/vasp_recipes/mocked/test_vasp_recipes.py#L5-L8 This `pytestmark` should be removed from the test suite. However, doing so causes an error to be raised regarding the `VASP_PP_PATH` environment...

### What would you like to report? There is a fair bit too much copy/paste around for my liking. The best place to start tackling this is to refactor some...

### What would you like to report? All the recipes with `relax_cell: bool` as a keyword argument default to `False` except for VASP, where it defaults to `True`. This may...

Parse and store the full trajectory for an "internal" relaxation when using the `summarize_run` schema

2

> Had a look at run_calc(), maybe you even want to get all atoms using index = "::" so that the final result dict of the job contains all atoms...

### Details about the quacc environment - **quacc version**: 0.6.10+ - **Python version**: 3.11 ### What is the issue? https://github.com/Quantum-Accelerators/quacc/blob/fae639338d704489638574a7b7ef66d122f62594/src/quacc/wflow_tools/customizers.py#L100-L135 When calling `customize_funcs()` with the `update_parameters` keyword argument, the user...

### Details about the quacc environment - **quacc version**: 0.6.8 - **Python version**: 3.9+ ### What is the issue? When using the `copy_files` keyword argument and passing in something like...