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snurr-group / mofid

A system for rapid identification and analysis of metal-organic frameworks
https://snurr-group.github.io/mofid/
GNU General Public License v2.0
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More Pythonic (and user-friendly) handling of MOFid input and output #16

Closed Andrew-S-Rosen closed 5 years ago

Andrew-S-Rosen commented 5 years ago

This PR attempts to make MOFid more user-friendly by making it possible to import mofid modules from within a Python environment. I also made it so MOFid can now be called from any directory (the setup.py file automatically adds the relevant MOFid codes to the PYTHONPATH). The README has been updated with instructions to reflect these changes (please check it out). Despite a number of modifications that have been made to the code structure, this PR should remain fully backwards-compatibility with the current version of MOFid. All scripts that call and/or use MOFid with bash-style arguments should still functional as usual.

Please test this PR to ensure I haven't introduced any issues. Running make test works (but please make sure the output is as it should be -- the verbosity of OpenBabel makes it confusing to tell if it's working properly), I correctly ID'd a few CIFs myself, and TRAVIS (after updating the CI commands) should pass.

bbucior commented 5 years ago

Everything looks good! You can go ahead and merge when you're happy with it.