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Dimer RMSE reporting #52

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Dimer RMSE reporting #52

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jthorton
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@jthorton jthorton commented Nov 8, 2023

Description

This PR adds the per dimer RMSE between the reference and calculated energies and the ability to sort the report by one of the calculated columns.

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  • Ready to go

@SimonBoothroyd
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I came across itables and it looks like we could still save to HTML (itables.to_html_datatable(pandas.DataFrame(rows))) but also have the table be sortable, searchable etc. What do you think?

@SimonBoothroyd SimonBoothroyd mentioned this pull request Nov 9, 2023
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@SimonBoothroyd
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Example of itables here: #55

@SimonBoothroyd
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Superseded by #55

@jthorton jthorton deleted the rmse-report branch February 29, 2024 15:43
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@jthorton @SimonBoothroyd