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I like this! How do people usually find out that an example notebook for a specific problem exists? If it's easier to find the cookbook, it might be good adding that as well? |
richardjgowers
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notebook is good except for the manual charge generation which takes a long while to complete. I understand the reason for this, but to make the notebook flow interactively could we instead save sdfs with partial charges pre-calculated and use these. Then keep the cell for partial charge generation behind a if False: branch so people can opt into it / see how it's done.
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@IAlibay would you like me to take over this? I think this would be great to add as a cookbook! |
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@jthorton please do! |
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Check out this pull request on See visual diffs & provide feedback on Jupyter Notebooks. Powered by ReviewNB |
This probably needs to be a cookbook instead - pinging @dwhswenson and @hannahbaumann for thoughts here.