surfaxe
surfaxe copied to clipboard
SMTG-Bham
Dealing with slabs for first principles calculations of surfaces
Hi @brlec: Thank you for your very nice work on surfaxe. I wanted to ask if there's a possibility you'd be willing to upload surfaxe to PyPI anytime soon. I'm...
When I run the code below (code version 6cc8c386e7fba7ddb): ``` data= generate_slabs( structure='./POSCAR.mp-149_Si', hkl=2, parallelise=True, #save_metadata=False, thicknesses=[20,30], vacuums=[20,30], potcar_functional='ps', #save_slabs=False, #save_metadata=False, make_input_files=False) ``` The following error is thrown: ``` ---------------------------------------------------------------------------...
It would be a nice feature to be able to generate surfaces with the magnetic orderings (either collinear or non-collinear) from the bulk relaxed orderings. this should be doable with...
Is this a thing we're going to do? If yes, how? Currently the package only works with VASP but it could be an idea to attempt to future-proof it
The initial design was not really done in line with [design principles](https://ukhomeoffice.github.io/accessibility-posters/posters/accessibility-posters.pdf) for accessibility. I think the package should try to implement at least the bare minimum. The following changes...
All tests passing ``` 38 passed, 48 warnings in 140.34s (0:02:20) ``` This is a wonderfully maintained and written repository. I added a quick fix to my discussion #19 but...
The following script ```python from surfaxe.generation import generate_slabs from pathlib import Path import os import warnings warnings.filterwarnings("always") warnings.filterwarnings("ignore", message="numpy.ufunc size changed") warnings.filterwarnings("ignore", message="POTCAR data") warnings.filterwarnings("ignore", message="Overriding the POTCAR functional") generate_slabs(structure='Sn.vasp',...