Skip to content

Conversation

@cadenmyers13
Copy link
Contributor

@cadenmyers13 cadenmyers13 commented Nov 20, 2025

closes #4

tested each example by copying to cwd with cmi copy core and cmi copy nanoparticle-fit and everything ran as intended.

current cmi examples are:

$ cmi info examples

Examples:
---------
  core:
   - debye-waller
   - gaussianfit
   - intensityfit
   - linefit
   - readme
  pdf:
   - ch03NiModelling
   - ch05Fit2Phase
   - ch06RefineCrystalStructureGen
   - ch07StructuralPhaseTransitions
   - ch08NPRefinement
   - ch11ClusterXYZ
   - core-shell-NP

This also adds the new module diffpy.cmi.fit_tools where we house a lightweight optimization wrapper and a plotting function. in the future, we can add different optimizers to the optimization function, but for now it just has scipy.leastsq.

@cadenmyers13
Copy link
Contributor Author

cadenmyers13 commented Nov 20, 2025

@sbillinge ready for review. fyi, srfit had a readme file to explain some of the examples. I added it here if the user is interested.

@codecov
Copy link

codecov bot commented Nov 20, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.63%. Comparing base (f6ce689) to head (1eb0de5).
⚠️ Report is 42 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #92      +/-   ##
==========================================
+ Coverage   92.78%   93.63%   +0.85%     
==========================================
  Files           3        4       +1     
  Lines         194      220      +26     
==========================================
+ Hits          180      206      +26     
  Misses         14       14              

see 3 files with indirect coverage changes

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@cadenmyers13
Copy link
Contributor Author

Added one thing to docs. ready for review

@cadenmyers13
Copy link
Contributor Author

@sbillinge please see the other PR here #94 for more discussion on this test.

@sbillinge sbillinge merged commit 323cb00 into diffpy:main Nov 21, 2025
6 of 7 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Centralize all diffpy-cmi example, tutorials, etc to this repo (@cadenmyers13)

2 participants