Backmerge to develop (#246)

* Fix for the TXT file reader (#238) (#239)

* bump version

* added test

* make the file reader more robust for weird/malformed files

* modified the CHANGELOG

* Release 1.1.2

* Added chi^2  value and success flag to fit results

* Set bumps version dependency to the working 1.0.0b7 (refl1d and EasyScience)

* Release 1.3.3

proper version number and updated changelog (#245)

---------

Co-authored-by: Christian Dam Vedel <[email protected]>

Author: rozyczko

CHANGELOG.md

@@ -1,3 +1,4 @@
-# Version 1.3.2 (15 May 2025)
+# Version 1.3.3 (17 June 2025)
 
-Fixed loading of experiment data files in .txt format.
+Added Chi^2 and fit status to fitting results.
+Added explicit dependency on bumps version.

pyproject.toml

@@ -36,6 +36,7 @@ dependencies = [
     "refl1d[webview]==1.0.0a12",
     "orsopy==1.2.1",
     "xhtml2pdf==0.2.17",
+    "bumps==1.0.0b7",
 ]
 
 [project.optional-dependencies]

src/easyreflectometry/__version__.py

@@ -1 +1,2 @@
-__version__ = '1.3.2'
+__version__ = '1.3.3'
+

src/easyreflectometry/fitting.py

@@ -54,6 +54,8 @@ def fit(self, data: sc.DataGroup, id: int = 0) -> sc.DataGroup:
             new_data['coords'][f'z_{id}'] = sc.array(
                 dims=[f'z_{id}'], values=sld_profile[0], unit=(1 / new_data['coords'][f'Qz_{id}'].unit).unit
             )
+            new_data['reduced_chi'] = float(result[i].reduced_chi)
+            new_data['success'] = result[i].success
         return new_data
 
     def fit_single_data_set_1d(self, data: DataSet1D) -> FitResults:

tests/test_fitting.py

@@ -60,3 +60,5 @@ def test_fitting(minimizer):
     analysed = fitter.fit(data)
     assert 'R_0_model' in analysed.keys()
     assert 'SLD_0' in analysed.keys()
+    assert 'success' in analysed.keys()
+    assert analysed['success']