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geem-lab / pnictogen

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
https://pypi.org/project/pnictogen/
MIT License
18 stars 4 forks source link

Automated testing with Travis CI #1

Closed berquist closed 6 years ago

berquist commented 6 years ago

Hi Felipe,

I wish this existed years ago. I'm looking to use it for a DALTON-based personal project, but before I write any DALTON templates, I was wondering if you'd be interested in setting up automated testing with Travis. There were a few other changes needed to get things working, but you can see the result here.

I haven't read all your code yet, but I also saw a comment about integrating with cclib. If you're still interested there too, I can help, since people have asked me connecting cclib with an input generator.

schneiderfelipe commented 6 years ago

Hi Eric,

Thanks for the PR, everything looks great! Integration of cclib is also top priority, but I haven't had time to do it. It would be nice to have you on that.