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Published 20 hours ago • verified publisher icon materialsproject

Test coverage for cmd line stuff

Open shyuep opened this issue 3 years ago • 4 comments

Right now, the unit tests are not being run for a number of those requiring certain cmd line utilities. (see recent tests).

  1. mcsqs
  2. critic2
  3. aconvasp
  4. zeo

I would like to address at least a number of those, esp 1-3. We do not need executables for all platforms, but at the minimum, the Ubuntu tests should aim for 100% coverage (I have managed to push it up quite significantly). @mkhorton can you make sure at least 1-3 are addressed and we will think of adding zeo? All we need is to have compiled and executable versions in the pymatgen/cmd_line directory under appropriate structures.

shyuep avatar Jan 08 '21 20:01 shyuep

I can deal with mcsqs and critic2 since I am familiar with both and compilations are straight-forward. I don't know who's responsible for the aconvasp and zeo interfaces?

mkhorton avatar Jan 09 '21 00:01 mkhorton

Sure, we can start with those 2. The other two are not that important for now.

shyuep avatar Jan 09 '21 00:01 shyuep

Rather than committing compiled versions in the repository, I think we might instead have a custom Dockerfile with the utilities pre-installed, and launch from this Dockerfile in the test workflows. This is supported by GitHub Actions. Thoughts?

mkhorton avatar Feb 03 '21 20:02 mkhorton

Sounds good to me.

shyuep avatar Feb 03 '21 20:02 shyuep