Modernise Python packaging

[chrisjsewell]

Implement https://peps.python.org/pep-0621/ with https://flit.readthedocs.io/

Add https://pre-commit.com/ to run code formatting/linting, and apply https://black.readthedocs.io, https://pycqa.github.io/isort/ and https://github.com/charliermarsh/ruff

[ekouts]

Hi @chrisjsewell , thanks, both your PRs are very much appreciated. I was about to merge the #29 , which tries to do some of the things you suggest.
I wasn't too sure what is the best choice for packaging and I went for poetry, do you think flit is a better option? If not, maybe we can add the pre-commit hooks that you suggest in a separate PR, after merging #29.
Also regarding the CLI, I went with typer instead of click. Again, if you don't have any argument against it, I will go through your cli and I think I can add the extra functionalities.
What do you think?

[chrisjsewell]

I wasn't too sure what is the best choice for packaging and I went for poetry, do you think flit is a better option?

flit is the simplest option essentially, and maintained by the guys at pip, I like it and use it for all my packages. the problem with poetry is that it does not support PEP 621 (python-poetry/roadmap#3) and is bit overcomplicated for my liking

There is also https://github.com/pypa/hatch, but yeh its not the end of the world either way

Definitely adding the pre-commit would be great.
Also adding mypy checking and type annotations would be very helpful also, particularly the return of API calls using https://docs.python.org/3/library/typing.html#typing.TypedDict, as I started to do in #10

and yeh for the CLI, the main thing is that there is one 😅

FYI, what triggered this is that I was mocking up how it would look like to use pyfirecrest with aiida: https://github.com/chrisjsewell/pyfirecrest/blob/aiida_mock/firecrest/mock_calc.py

Especially getting it to all work with asyncio 😄

[ekouts]

Just FYI, I have a made a release today with what I have for now but we will try to add your suggestions from your PRs (all three) in the next release. I think they are all good points

[chrisjsewell]

I have a made a release today with what I have for now but we will try to add your suggestions from your PRs

yeh no worries, actually I would strongly recommend moving away from poetry and using one of the python standard packaging tools: https://github.com/pypa/flit, https://github.com/pypa/hatch or https://github.com/pdm-project/pdm/

I was playing around with the new release, and poetry makes the developer experience pretty horrible

Also, did you mean to leave the setup.py and requirements.txt files in the repo; these can be removed now no?