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Give user option to save on original grid - #304

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sbillinge merged 6 commits into
diffpy:mainfrom
Sparks29032:choose-grid
Jun 1, 2026
Merged

Give user option to save on original grid#304
sbillinge merged 6 commits into
diffpy:mainfrom
Sparks29032:choose-grid

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@Sparks29032

@Sparks29032Sparks29032 commented Jun 1, 2026

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Closes#284.

Default right now is to save the morphed function on the intersected grid. This is the same grid as --diff returns the function on as the subtraction occurs on the intersected grid. This PR allows the user to select --original-grid to return the morphed function on the original grid the morph happened on.

Tests are written for both the CLI and MorphPy.

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codecovBot commented Jun 1, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 99.93%. Comparing base (fc45fa1) to head (3e05e40).
⚠️ Report is 10 commits behind head on main.

Additional details and impacted files
@@ Coverage Diff @@## main #304 +/- ##
=======================================
Coverage 99.93% 99.93% =======================================
Files 24 24 Lines 1480 1570 +90 =======================================
+ Hits 1479 1569 +90 
Misses 1 1 
Files with missing linesCoverage Δ
tests/test_morphio.py100.00% <100.00%> (ø)
tests/test_morphpy.py100.00% <100.00%> (ø)
🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

Sparks29032and others added 5 commits June 1, 2026 09:33
* Add uncertainties for main parameters.
* Works for all parameters now
* Fix other tests
* loosen tolerance to 1e-4 from 1e-5
* Lower tolerance more
* Remove comment
* [pre-commit.ci] auto fixes from pre-commit hooks
---------
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@Sparks29032

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Good to merge after review. Pretty much only one line has changed.

image

@sbillinge
sbillinge merged commit 2c7dbe5 into diffpy:mainJun 1, 2026
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Let user choose which grid the morph is returned on

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@Sparks29032@sbillinge