Pol Febrer Calabozo

First try at automated data CLI

4

As discussed with Nick, this is a minimal first attempt for the automatic generation of a CLI to postprocess data. The aim is to organize things in a way that...

sphinx.ext.autosummary: more customization options.

2

We are using `autosummary` to document our package, and we are feeling limited by the customization options currently available. In particular, we are seeing that: 1. Class templating does not...

Document plot handlers.

3

Methods like `Hamiltonian.plot.pdos()` are not documented anywhere, and the only way of getting information about them is if your editor can show you the arguments and documentation of the function....

Don't remove `Atoms.specie`

3

When running code with the main branch, I get: ``` (dep:0: SislDeprecation: specie is deprecated, use species instead. [>=0.15] [removed in 0.16]) ``` I think it is a bad idea...

Basis optimization CLI

7

Here is the PR with the basis optimization CLI. Probably I should add something to the documentation. @zerothi could you test if it works fine for you? You just need...

The `Geometry.new` methods appear in the list of methods here: https://zerothi.github.io/sisl/api/generated/sisl.Geometry.html but they are not properly documented. Good news is that I know this because someone surprisingly used `Geometry.new.ase` by...

JAX v0.5 breaks example.

2

I know nothing about JAX and I was just beggining to understand `pyscfad`, but I installed it like: ``` pip install pyscfad ``` and I was trying to run your...