Preparations for first pypi release

[agoscinski]

Preparation for making the first pypi release with package name librascal #362. You can see the test pypi page https://test.pypi.org/project/librascal/

I have installed it with

pip install -i https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple librascal

and then run the python tests with it to verify that it works

python -m pytest tests/python/python_binding_tests.py

Summary:

• change python package name to librascal
• cleaning README.rst (remove redundant and deprecated information, deleted docker part because I don't think we support it anymore)
• structuring python dependencies in different files (see folder ./requirements) this covers issues Dependencies list is duplicated between documentation and requirements.txt #327 Merge requirements.txt or document them better #291
• add author list with AUTHORS.txt
• match project information (authors, version) in setup.py with docs/source/conf.py.in
• nuke the librascal test.pypi index to then panic because I cannot recover it, to then find a hacky solution by making the tar.gz a zip and recover test.pypi index

Essential changes, so changes which are not just rascal->librascal, happen in:

• setup.py
• MANIFEST.in
• ./requirements/*
• README.rst
• AUTHORS.txt
• docs/source/conf.py.in

TODOs before sending review request

• check if all links in README.rst works properly on github and on test pypi, do typo check
• check if author, release in doc and test pypi agree with each other
• download package for test pypi and check if everything necessary is included and if librascal can be used

EDIT[14.12.2021]
The README and CONRTIBUTING headers are now following correct header hierarchy

# with overline, for parts
* with overline, for chapters
=, for sections
-, for subsections
^, for subsubsections
", for paragraphs

https://stackoverflow.com/a/24504437

[Luthaf]

Looks good from a first pass. I'll check out this branch later to see if the sdist looks reasonable!

[Luthaf]

Might be better to sort this file by some alphabetic order? I'm not sure how you generated it =)

[agoscinski]

had some idea behind it, but it seems a bit random. changed to alphabetic

[Luthaf]

Looks good, just two small points and then this should be ready

[Luthaf]

Suggested change

	Thank you for contributing to libRascal! To make sure your pull request gets
	Thank you for contributing to librascal! To make sure your pull request gets

[Luthaf]

Usually the underline for the rst header is no longer than the title itself, i.e.

Build Type
^^^^^^^^^^

but if this renders fine it works for me.

[ceriottm]

Shall we merge this and do the release? Wanted to point someone to using librascal, and it'd be easier if this was just a direct pip install away

[Luthaf]

Before doing a release, I would like to fix at least #383, otherwise users with a M1 apple computer will not be able to compile & install librascal. But we should update & merge this PR first!