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chore: merge remaining main edits into v3.3.0#189

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sbillinge merged 14 commits into
diffpy:v3.3.0from
cadenmyers13:sync-w-main-v2
Jul 7, 2026
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chore: merge remaining main edits into v3.3.0#189
sbillinge merged 14 commits into
diffpy:v3.3.0from
cadenmyers13:sync-w-main-v2

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@cadenmyers13

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Per the commits found on this PR, this is mostly edits that were made into main (instead of v3.3.0) by @danielsirakov and @stevenhua0320. I dealt with only a few minor merge conflicts (like docstring differences) otherwise everything seems to be working good.

stevenhua0320 and others added 14 commits April 6, 2026 18:17
fix: fix Qmax update after load new parsed data
build: add diffpy.structure back to requirement
chore: rebuild the documentation with proper metadata handling
* chore: update pre-commit

* [pre-commit.ci] auto fixes from pre-commit hooks

* chore: fix docformatter and black conflict

* chore: run pre-commit for file I missed

* [pre-commit.ci] auto fixes from pre-commit hooks

* chore: add #FIXME workaround

* chore: add #FIXME workaround

* [pre-commit.ci] auto fixes from pre-commit hooks

* chore: add another #FIXME workaround

* chore: add another #FIXME workaround

* [pre-commit.ci] auto fixes from pre-commit hooks

* chore: moved import statement to the top of import modules

* [pre-commit.ci] auto fixes from pre-commit hooks

* chore: added try except workaround

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@codecov

codecov Bot commented Jul 6, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 81.27%. Comparing base (0b16bfd) to head (05512b0).
⚠️ Report is 2 commits behind head on v3.3.0.

Additional details and impacted files
@@            Coverage Diff             @@
##           v3.3.0     #189      +/-   ##
==========================================
+ Coverage   79.08%   81.27%   +2.19%     
==========================================
  Files          25       25              
  Lines        3821     3798      -23     
==========================================
+ Hits         3022     3087      +65     
+ Misses        799      711      -88     
Files with missing lines Coverage Δ
tests/conftest.py 89.63% <ø> (-3.27%) ⬇️
tests/test_characteristicfunctions.py 16.19% <100.00%> (+3.92%) ⬆️
tests/test_diffpyparset.py 98.79% <100.00%> (+82.12%) ⬆️
tests/test_pdf.py 56.36% <100.00%> (+4.18%) ⬆️
🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@cadenmyers13

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@sbillinge ready for review

@sbillinge sbillinge merged commit 9226265 into diffpy:v3.3.0 Jul 7, 2026
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4 participants