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jszopi / repESP

Reproducing molecular ESP from partial charges and more
GNU General Public License v3.0
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CI: set up tests in Travis build #25

Closed jszopi closed 5 years ago

jszopi commented 6 years ago

dev/checks.sh is a useful set of unit test runs, test coverage and type checks. It would be more practical to have them set up as hosted CI rather than git hooks.

jszopi commented 5 years ago

This project now has CI set up with tox and Travis, which currently only performs library installation and builds documentation. Unit tests could be added easily but the program currently depend on the resp binary. This could be worked around by hosting the binary somewhere, but I'd rather package resp, which I intended to do anyway. The best approach would be to mock resp out. This would be a bit of throwaway work, requiring an internally defined API to resp, considering that I was also intending to re-write resp (in Python or otherwise) and provide a Python API. All that is a bit far fetched though and a less mature solution would provide considerable benefit to this project in the medium term.

jszopi commented 5 years ago

Fortunately, the calls to resp are all wrapped in the resp_wrapper module, so I think it would be sufficient to mock out the run_resp call and skip the tests of resp_wrapper in the CI. Perhaps resp_wrapper should be moved out of this library and be a 0.1 version of the Python API to resp?

jszopi commented 5 years ago

The tests have been set up. As suggested above, resp_wrappers tests are skipped and it will be moved to another repo in #34.