Andrew S. Rosen

icon indicating a website link https://cbe.princeton.edu/people/andrew-rosen

icon company Princeton University icon location Princeton, NJ icon location Assistant Professor of Chemical & Biological Engineering at Princeton University. Leading the @Quantum-Accelerators.

Results 218 issues of Andrew S. Rosen

Make it clearer how to pick specific MLIPs and do so in a future-proof manner

1 comment

### What new feature would you like to see? The picking of MLIPs needs to be greatly overhauled to increase clarity. For instance, right now, if you pick `method="m3gnet"`, but...

enhancement
high-priority

Update newtonnet version to 2.0.1

Bump newtonnet to 2.0.1

### What would you like to report? See https://github.com/THGLab/NewtonNet/issues/19.

dependencies
help wanted

Switch docs to zensical

### How can we improve the documentation? We need to switch to zensical: https://github.com/squidfunk/mkdocs-material/issues/8523

documentation
help wanted

Modify conda installation command for 'qe'

4 comment

Updated conda package installation to use the latest version of 'qe'.

[WIP] Add support for AiiDA

## Summary of Changes Closes #3006. This PR seeks to add support for AiiDA via `aiida-workgraph`. The PR is currently a draft and far from ready. Help wanted! ``` quacc...

help wanted

Don't hard-code `relax_cell=True` in the elastic recipes

See https://github.com/Quantum-Accelerators/quacc/pull/2735

bug

The `copy_files` keyword argument does not work with `Runner().run_neb`

### Details about the quacc environment - **quacc version**: 0.11.10 - **Python version**: 3.x ### What is the issue? See title ### How can we easily reproduce the issue?

bug