[CI] switch from Travis CI to GitHub actions

MDAnalysis / pmda

Parallel algorithms for MDAnalysis

https://www.mdanalysis.org/pmda/

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[CI] switch from Travis CI to GitHub actions #151

Open orbeckst opened 2 years ago

orbeckst commented 2 years ago

Fixes #146

Changes made in this Pull Request:

removed travis.yml and ci/deploy_docs.sh (not needed anymore)
add GH actions test and doc deployment
test MDAnalysis >= 1.1.1, <2 (noted in CHANGELOG)

PR Checklist

n/a Tests?
n/a Docs?
[x] CHANGELOG updated?
[x] Issue raised/referenced?

orbeckst commented 2 years ago

Various issues

missing mdanalysistests >= 1.1.1 for some Python versions — not sure why because the packages seems to exist in https://anaconda.org/conda-forge/mdanalysistests/files
one RDF test is failing — maybe @VOD555 has any ideas?

orbeckst commented 2 years ago

We don't provide conda packages for Python 2.7 for 1.1.1. So we can either try to install the pip package for the 2.7 tests or drop 2.7 very quickly... I think it's going to be the latter.

orbeckst commented 2 years ago

@VOD555 can you please figure out why one RDF test is failing

pmda/test/test_rdf_s.py::test_density[False] FAILED                      [ 22%]

This needs to be fixed/figured out so that this PR can progress. Thank you!

orbeckst commented 2 years ago

ping @VOD555 please have a look

VOD555 commented 2 years ago

@orbeckst I found the density option of InterRDF_s in current MDAnalysis and pmda are different, in which density=False in MDA means density=True in pmda. It's necessary to make pmda the same as MDA. Do we need to do this change in this PR or in a new one?

VOD555 commented 2 years ago

It's corresponding to #130

orbeckst commented 2 years ago

Make a new PR, please — let me know when you have it ready to review. Thanks!