Merge branch 'main' into scaleto

Author: yucongalicechen

.github/ISSUE_TEMPLATE/release_checklist.md

@@ -12,29 +12,31 @@ assignees: ""
 - [ ] All the badges on the README are passing.
 - [ ] License information is verified as correct. If you are unsure, please comment below.
 - [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are
-  missing), tutorials, and other human written text is up-to-date with any changes in the code.
-- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) are updated.
+  missing), tutorials, and other human-written text is up-to-date with any changes in the code.
+- [ ] Installation instructions in the README, documentation, and the website (e.g., diffpy.org) are updated.
 - [ ] Successfully run any tutorial examples or do functional testing with the latest Python version.
 - [ ] Grammar and writing quality are checked (no typos).
+- [ ] Install `pip install build twine`, run  `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release.
 
 Please mention @sbillinge here when you are ready for PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here:
 
-### PyPI/GitHub  full-release preparation checklist:
-- [ ] Create a new conda environment and install the rc from pypi (`pip install <package-name>=??`)
-- [ ] License information at Pypi is verified as correct.
-- [ ] Docs deployed successfully to `<package-name>.github.io`
-- [ ] Successfully run all tests, tutorial examples or do functional testing
+### PyPI/GitHub full-release preparation checklist:
 
-Please let  @sbillinge know that all checks are done and package is ready for full release.
+- [ ] Create a new conda environment and install the rc from PyPI (`pip install <package-name>==??`)
+- [ ] License information on PyPI is correct.
+- [ ] Docs are deployed successfully to `https://www.diffpy.org/<package-name>`.
+- [ ] Successfully run all tests, tutorial examples or do functional testing.
+
+Please let @sbillinge know that all checks are done and the package is ready for full release.
 
 ### conda-forge release preparation checklist:
 
 <!-- After @sbillinge releases the PyPI package, please check the following when creating a PR for conda-forge release.-->
 
-- [ ] Ensure that the full release has appeared on Pypi successfully
+- [ ] Ensure that the full release has appeared on PyPI successfully.
 - [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock.
-- [ ] Close any open issues on the feedstock.  Reach out to @bobleesj if you have questions
-- [ ] let @sbillinge and @bobleesj when this is ready
+- [ ] Close any open issues on the feedstock. Reach out to @bobleesj if you have questions.
+- [ ] Tag @sbillinge and @bobleesj for conda-forge release.
 
 ### Post-release checklist
 

news/config-UX.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* additional information to users to relieve frustration in finding how to update global config
+
+**Security:**
+
+* <news item>

news/deepcopy.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* copy() method for DiffractionObject instance
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/utils/diffraction_objects.py

@@ -448,3 +448,14 @@ def dump(self, filepath, xtype=None):
                 f.write(f"{key} = {value}\n")
             f.write("\n#### start data\n")
             np.savetxt(f, data_to_save, delimiter=" ")
+
+    def copy(self):
+        """
+        Create a deep copy of the DiffractionObject instance.
+
+        Returns
+        -------
+        DiffractionObject
+            A new instance of DiffractionObject, which is a deep copy of the current instance.
+        """
+        return deepcopy(self)

src/diffpy/utils/tools.py

@@ -83,6 +83,11 @@ def _create_global_config(args):
     return_bool = False if username is None or email is None else True
     with open(Path().home() / "diffpyconfig.json", "w") as f:
         f.write(json.dumps({"username": stringify(username), "email": stringify(email)}))
+    print(
+        f"You can manually edit the config file at {Path().home() / 'diffpyconfig.json'} using any text editor.\n"
+        f"Or you can update the config file by passing new values to get_user_info(), "
+        f"see examples here: https://www.diffpy.org/diffpy.utils/examples/toolsexample.html"
+    )
     return return_bool
 
 

tests/test_diffraction_objects.py

@@ -533,3 +533,16 @@ def test_all_array_setter():
         "Please use 'insert_scattering_quantity' to modify `all_arrays`.",
     ):
         actual_do.all_arrays = np.empty((4, 4))
+
+
+def test_copy_object():
+    do = DiffractionObject(
+        name="test",
+        wavelength=4.0 * np.pi,
+        xarray=np.array([0.0, 90.0, 180.0]),
+        yarray=np.array([1.0, 2.0, 3.0]),
+        xtype="tth",
+    )
+    do_copy = do.copy()
+    assert do == do_copy
+    assert id(do) != id(do_copy)