Docs

[gelzinyte]

Modify/add a higher-level "Basic use" description, move README content to the docs and clean up docstrings.

[gelzinyte]

@bernstei do you have anything to add or change? (Feel free to just edit the docs)

[bernstei]

I see some of the cleanup, but not the README content move that's mentioned in the 1st comment. Am I just missing something, or is that not pushed yet?

[gelzinyte]

Should be there now!

[bernstei]

Thanks. Do you know how to set up the github.io autodoc stuff, so I don't have to build them manually?

[gelzinyte]

I was going to copy QUIP's if you meant to publishing equivalently to https://libatoms.github.io/QUIP/ ?

[bernstei]

Yes - I'm just trying to get out of having to build them myself (although I don't know how it'd work with branches in the ExPyRe repo - I guess for now we can just have this PR's branch do it, and switch over to the main branch doing it once it's merged).

[gelzinyte]

Ok let me work that out

[gelzinyte]

ok - documentation is now built to gh-pages branch on pull requests to main. I've also added an action to run tests, a la workflow.

[gelzinyte]

@bernstei the newly introduced tests are failing, but I would like to merge this so we can put some documentation online and open an issue/PR to fix the tests, if that sounds good?

[bernstei]

Fine by me. Do we even understand why those tests are failing now?

[gelzinyte]

yes - expyre expects a $HOME, so it's about how to handle these on github. Actually, it might simply need revising which tests can and cannot run on github and skipping the latter.

___________________ ERROR at setup of test_remote_exception ____________________
tmp_path = PosixPath('/tmp/pytest-of-runner/pytest-0/test_remote_exception0')
    @pytest.fixture()
    def expyre_config(tmp_path):
        if not str(tmp_path).startswith(str(Path.home())):
>           pytest.fail(reason='expyre tests require tmp_path be under $HOME, pass "--basetemp $HOME/pytest"')
E           Failed: expyre tests require tmp_path be under $HOME, pass "--basetemp $HOME/pytest"
tests/conftest.py:44: Failed

[bernstei]

I know why these tests are failing now - I'm more wondering why it wasn't a problem before. Nothing having to do with remote runs can run on github CI because there's no queuing system. I assumed we just had those turned off previously.

[gelzinyte]

oh not sure. I just assumed there were new updates since this PR opened.

Regardless, I'll merge this in a bit and open an issue