Andrew S. Rosen
Andrew S. Rosen
### Problem In consultation with @janosh, we felt that it would be useful to store the number of electronic steps taken per ionic step in the VASP taskdoc (e.g. `[10,8,3,1,1]`...
This is just a head's up that sella does not work with the master branch of ASE (and, thereby, the next version or dev version). This is because the `force_consistent`...
Closes #44 (CC @samblau, @juditzador). This PR removes the `force_consistent: bool` parameter since the `force_consistent` parameter was deprecated in ASE and has now been removed. I can confirm that the...
The following simple example does not seem to work, and I'm not 100% sure why. ## Reproduction ``` pip install git+https://github.com/zadorlab/sella.git ``` ```python from sella import Sella from ase.build import...
Sorting by model parameters doesn't sort correctly due to improper accounting for K vs. M. 
## Goal When an unserializable parameter is provided to a flow run, a placeholder is stored in the UI. However, the current approach is very opaque, and this PR seeks...
### What new feature would you like to see? We should add the pre-trained [SevenNet MLP](https://github.com/MDIL-SNU/SevenNet/tree/main) to the supported MLP methods since it performs so well on https://matbench-discovery.materialsproject.org. This would...
### Details about the quacc environment - **quacc version**: 0.11.3 - **Python version**: 3.11 ### What is the issue? It currently takes ~7 seconds to `import quacc` the first time....
### What would you like to report? If you're using VASP right now, please ensure your Custodian is updated to the dev version via `pip install git+https://github.com/materialsproject/custodian.git` until a version...