sisl
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Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
**Describe the bug** The supercell indices that `within_inf` returns are for the atoms translated to the unit cell, is this intended? **Code to reproduce problem** ```python import numpy as np...
**Describe the feature** An ideal tool is to read a `RUN.fdf` (like `btd`) and read the electrode H and device H (optionally also DM) and compare the electrode regions to...
**Describe the issue** numpy dropped 3.8 in 1.25 release (June 2023).
Function signatures with typehints in the documentation can become very hard to read:  I been playing with some CSS, and it is possible to have each...
**Describe the bug** The documentation for the sliced decorated methods does not get through. I am currently not aware of exactly why, they are properly using the `functools.update_wrapper` calls, and...
I've noticed that the default `Lattice.nsc = [1, 1, 1]` is obtained when reading a geometry from file (XV, CONTCAR, fdf, etc). However, this prevents a function like `.translate2uc()` to...
The tests in viz are assuming everything is already there. This is wrong, they should xfail in case the dependent module is not importable, it breaks many things, including conda...
**Describe the feature** Since Siesta has bumped to CODATA units, it would be nice if sisl could swap between different unit conversions for the different versions.
I would like to propose to rewrite sisl CLIs with [typer](https://typer.tiangolo.com/) instead of argparse. **Why?** Because: 1. It autogenerates CLIs for functions using typehints. This has several advantages: - We...
**Describe the bug** **Reproducable code** ```python C1 = Atom(6, R=1.1) C2 = Atom(6, R=1.2) g = Geometry(.., [C1, C2]) g.write("DEVICE.nc") ``` This results in failures.