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fix: add real data into example by stevenhua0320 · Pull Request #365 · diffpy/diffpy.utils · GitHub

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fix: add real data into example - #365

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sbillinge merged 3 commits into
diffpy:mainfrom
stevenhua0320:docs-add-data
Dec 10, 2025
Merged

sbillinge merged 3 commits into
diffpy:mainfrom
stevenhua0320:docs-add-data

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@sbillinge Ready to review

codecov Bot commented Nov 26, 2025 •
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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 100.00%. Comparing base (775250f) to head (804d7c3).
⚠️ Report is 10 commits behind head on main.

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  Coverage   100.00%   100.00%           
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  Files            9         9           
  Lines          520       520           
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Choose a reason Spam Abuse Off Topic Outdated Duplicate Resolved Low Quality

I think the idea is that the example loads data from files

stevenhua0320 commented Nov 30, 2025 •
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I reviewed the datasource in test files that ends in gr but I don't think they are suitable for the example here as we specified two spacing d and q here. Caden sent me the real example of CeO2.fq data, we have two options here: One is to add that file in the parser_data, recompress it and make a PR here; The other is to just copy the statistics for the measurement here. But I believe the real data has a very long sequence so it is safer to do it in the former way. I also ran a calculated one for CeO2in xy file format, should I also add that one into the parser-data? The data I have put here is the first three entries of the real data.

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I reviewed the datasource in test files that ends in gr but I don't think they are suitable for the example here as we specified two spacing d and q here. Caden sent me the real example of CeO2.fq data, we have two options here: One is to add that file in the parser_data, recompress it and make a PR here; The other is to just copy the statistics for the measurement here. But I believe the real data has a very long sequence so it is safer to do it in the former way. I also ran a calculated one for CeO2in xy file format, should I also add that one into the parser-data? The data I have put here is the first three entries of the real data.

@cadenmyers13 for this we need diffraction datasets. Maybe not very large though if possible. so .chi or .iq or .fq

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@sbillinge I sent @stevenhua0320 a .chi file and a .fq file too. I think the .chi file is what we want.

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@stevenhua0320 Its been a while since I looked at this but I think the gist is to add the data to this repo so that users can grab it and run it for this example. try to fix the example and make it easy for users to run (add a link to the data or something like that).

sbillinge merged commit a4c07ef into diffpy:main Dec 10, 2025
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