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patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
137 stars 51 forks source link

Add tests and Travis CI #10

Closed jaimergp closed 6 years ago

jaimergp commented 6 years ago

Hi!

I have written a small test suite with py.test and added the necessary files for enabling Travis CI automated testing. That way any future forks and PRs can check quickly if they are breaking something or not. The main repo should be enabled https://travis-ci.org/, but other than that, it's pretty much pre-configured.

I did this because I am thinking of a deeper PR (current development here ), but that's another discussion :)

Let me know what you think!

jaimergp commented 6 years ago

First commit 9ccd2cf can be ignored. It's from a previous attempt and somehow reappeared here.

jaimergp commented 6 years ago

Hi, thanks for the merge! For this to be functional, you have to sync your GitHub account at https://travis-ci.org and enable this repository. After that, you would probably want to edit the README.md so the Travis badge points to https://travis-ci.org/bobbypaton/GoodVibes instead of my fork. Once that's done, any further PRs and commits will benefit from the automated testing in Travis :)

bobbypaton commented 6 years ago

Many thanks for this - looks like this is now working!