quacc

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Andrew-S-Rosen

Every time a new commit is made, the GitHub action runs the unit test with a brand new miniconda installation. This turns a series of tests that should take ~1...

Andrew-S-Rosen

Implement MD workflows

20

## Summary of Changes Closes #1577. Before going further a little consultation: MD users use workflows all the time, just for the NVE example in this commit there is pretty...

tomdemeyere

[Espresso] support for in place `outdir`

7

## Summary of Changes As we discussed previously, here are the first step to support custom espresso `outdir` i.e without the need to copy files. This is done here for...

tomdemeyere

Fix `copy_files` support with Parsl

1

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

Andrew-S-Rosen

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

Andrew-S-Rosen

### 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

Andrew-S-Rosen

### 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...

Andrew-S-Rosen

### 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...

Andrew-S-Rosen

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)...

Andrew-S-Rosen