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Cavenfish / autogamess

This is a python module for automating Raman calculations using GAMESS(us).
MIT License
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Jupyter Notebook example #12

Closed shivupa closed 5 years ago

shivupa commented 5 years ago

Thanks to the helpful discussions between @Cavenfish and @colleeneb, I put together an example notebook (certain parts work only on *nix systems due to the bash ipython magic to run gamess from the notebook but the corresponding commands can be run outside of the notebook on Windows).

All the files relevant to this are available here. If mega is blocked on your domain let me know and I can provide the relevant files. I created a pdf in that folder of the notebook for easy viewing. This jupyter notebook may be useful to include in the examples directory at your discretion.

I think I am able to verify the functionality as seen by the file Water/Spreadsheets/H2O.xlsx.

I have one future suggestion that I don't feel is required for acceptance. I would like to see the documentation auto generated and hosted online, for example using sphinx and https://readthedocs.org/.

Nice job!

Cavenfish commented 5 years ago

Hey @shivupa thank you so much for the jupyter notebook! I will most certainly be adding it to the examples directory as I feel it will certainly help others. Others have also suggested sphinx to me, as soon as I learn how to use ill be sure to document AutoGAMESS with it.

Thank you for all the comments, they were greatly appreciated!

Andrew-S-Rosen commented 5 years ago

Just want to second that I think Sphinx would be an excellent idea going forward! Also not required for acceptance but just chiming in to say it'll be a worthwhile learning experience!