Andrew S. Rosen

Update NERSC Cori to NERSC Perlmutter in docs

3

There is a sample configuration for Cori in the docs [here](https://jobqueue.dask.org/en/latest/configurations.html#nersc-cori). Cori is now retired. It'd probably be worth someone contributing an example for Perlmutter.

I see the warning that in the future, the `redun_namespace` variable will need to be set on the module-level and/or the `namespace` provided in the `@task`. Personally, I would like...

Discrepancy between vibrational frequencies computed using `xtb` and `xtb-python` (but not with `tblite`)

3

# Overview I'm getting different values for the vibrational frequencies when I use the standalone `xtb` executable with the `--hess` flag and when I use the Python API provided with...

I'm on mobile otherwise would open a PR! Will fix in the morning if I remember.

Fix `copy_files` support with Parsl

1

## Summary of Changes Closes #1776. Requires: - https://github.com/Parsl/parsl/pull/3111

### What would you like to report? Requires: - https://github.com/dmlc/dgl/issues/7247

### How can we improve the documentation? See https://github.com/mkdocstrings/python/discussions/132#discussioncomment-8979283 https://quantum-accelerators.github.io/quacc/reference/quacc/recipes/mlp/_base.html

### What new feature would you like to see? Right now, the MLP recipes support the "mace" method type, which will return the MACE-MP-0 foundation model calculator. However, it would...

### What new feature would you like to see? https://github.com/Quantum-Accelerators/quacc/blob/800a94f0d0525fb5ca83610905cf0411800321b3/src/quacc/schemas/_aliases/ase.py#L37-L45 The `OptSchema` has `fmax` as a primary key. This might make users think that it is the maximum force from...

Add more MLPs: ALIGN-FF, NequIP, GAP, DP, and FLARE

4

### What new feature would you like to see? We already have support for MACE-MP-0, CHGNet, and M3GNet in `quacc.recipes.mlp`. We should also add support for: - [ALIGN-FF](https://github.com/usnistgov/alignn/tree/main/alignn/ff#L220) - [NequIP](https://github.com/mir-group/nequip/blob/9882562b32b89785e56c9e7681f0d3527d900568/nequip/ase/nequip_calculator.py#L19)...