Capture the warning behavior

Author: bobleesj

.github/workflows/matrix-and-codecov-on-merge-to-main.yml

@@ -17,4 +17,5 @@ jobs:
       project: diffpy.utils
       c_extension: false
       headless: false
-    secrets: inherit
+    secrets:
+      CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

CHANGELOG.rst

@@ -4,6 +4,23 @@ Release Notes
 
 .. current developments
 
+3.4.2
+=====
+
+**Added:**
+
+* link docs in the README
+
+**Changed:**
+
+* removed need to install requirements separately when pip installing.
+
+**Fixed:**
+
+* Updated package structure to new group standard
+
+
+
 
 3.4.0
 =====

README.rst

@@ -53,6 +53,11 @@ If you use diffpy.utils in a scientific publication, we would like you to cite t
 
         diffpy.utils Package, https://github.com/diffpy/diffpy.utils
 
+Documentation
+-------------
+
+Documentation may be found at, https://diffpy.github.io/diffpy.utils
+
 Installation
 ------------
 
@@ -76,11 +81,7 @@ Then, to fully install ``diffpy.utils`` in our active environment, run ::
 
 Another option is to use ``pip`` to download and install the latest release from
 `Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.utils_env`` environment, we will also have to install dependencies ::
-
-        pip install -r https://raw.githubusercontent.com/diffpy/diffpy.utils/main/requirements/run.txt
-
-and then install the package ::
+To install using ``pip`` into your ``diffpy.utils_env`` environment type ::
 
         pip install diffpy.utils
 

news/cookie.rst

@@ -1,3 +1,4 @@
+import warnings
 from pathlib import Path
 
 import numpy as np
@@ -236,21 +237,32 @@ def test_dump(tmp_path, mocker):
     directory = Path(tmp_path)
     file = directory / "testfile"
     test = Diffraction_object()
-    test.wavelength = 1.01
+    test.wavelength = 1.54
     test.name = "test"
     test.scat_quantity = "x-ray"
-    test.insert_scattering_quantity(
-        x, y, "q", metadata={"thing1": 1, "thing2": "thing2", "package_info": {"package2": "3.4.5"}}
-    )
 
+    # Capture warnings due to invalid arcsin input value due to the wavelenght being 1.54
+    with warnings.catch_warnings(record=True) as captured_warnings:
+        warnings.simplefilter("always")
+        test.insert_scattering_quantity(
+            x, y, "q", metadata={"thing1": 1, "thing2": "thing2", "package_info": {"package2": "3.4.5"}}
+        )
+
+        # Assert that a RuntimeWarning was raised
+        assert any(
+            isinstance(w.message, RuntimeWarning) for w in captured_warnings
+        ), "Expected a RuntimeWarning due to invalid arcsin input value from the wavelenght set to 1.54"
+        # Expect only one warning message produced
+        assert len(captured_warnings) == 1
     mocker.patch("importlib.metadata.version", return_value="3.3.0")
+
     with freeze_time("2012-01-14"):
         test.dump(file, "q")
 
     with open(file, "r") as f:
         actual = f.read()
     expected = (
-        "[Diffraction_object]\nname = test\nwavelength = 1.01\nscat_quantity = x-ray\nthing1 = 1\n"
+        "[Diffraction_object]\nname = test\nwavelength = 1.54\nscat_quantity = x-ray\nthing1 = 1\n"
         "thing2 = thing2\npackage_info = {'package2': '3.4.5', 'diffpy.utils': '3.3.0'}\n"
         "creation_time = 2012-01-14 00:00:00\n\n"
         "#### start data\n0.000000000000000000e+00 0.000000000000000000e+00\n"