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Add CIF->PXRD calculator and refactor XRD block to better show multiple patterns #1128
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1128 +/- ##
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+ Coverage 71.41% 71.58% +0.16%
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Files 66 66
Lines 4440 4469 +29
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+ Hits 3171 3199 +28
- Misses 1269 1270 +1
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ml-evs/simple-cif-xrd-plots
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Committer | Matthew Evans |
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Note to self: expose raw data in this PR |
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Actually going to push this back to a later PR so that we can avoid holding this up |
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Resolved the warnings now, will merge. You can already turn patterns on/off by clicking them in the legend, and offsetting can be done using the "normalized intensity (staggered)" y_option, though might not be perfect. The main drawback here is that it will try to read every file attached to an item as an XRD pattern when you select "all compatible files". Fixed eventually by adding some kind of multiselect, and allowing multiple files to be attached/uploaded to a single block -- think this is a reasonable point to merge and iterate on it for the next version though. |
Closes #1120 by adding a matador-based PXRD calculator for CIF files.
Bonus: record peak information in database where possible, and update
FileSelectDropdown
to allow for "All compatible files" option to be turned on.