3.6.0 release issues overview

[bobleesj]

3.6.0 release timeline

Nov 27, 2024 - Dec 30, 2024

We want to do a group hackathon for docstrings:

• Double-check and refine docstrings before 3.6.0 release #239

@sbillinge

•  Allow initialization of DO on instantiation #181
•  diffraction objects set_all_arrays #177
•  refactor base type for DiffractionObject data #185
• implement a skip_config_creation option in get_user_info #244
• I think the get_user_info docs don't match the code #245

@bobleesj

•   remove scattering_object layer #182
•  write new tests for (init functionality) #188
• overload the __setter__ in DiffractionObject to correctly update arrays #194
• add a copy method to diffraction objects #201
• insert_scattering_quantity check valid arrays and xtypes #200
• Rename input_scattering_quantity to input_data in DiffractionObject #212
• add uuids to DiffractionObjects #213
• Do we want id associated with data rather than the DO itself? #224
• Improve wsinterp docstrings and test function #221
• 1) Capture no wavelength UserWarning for test_q_to_thh method 2) discuss passing variables to @pytest.mark.parametrize #225
• Do we want id associated with data rather than the DO itself? #224
• Do not allow an empty instance of DiffractionObject - init requires xarray, yarray, xtype #227
• 31 pytest warnings - wavelength zero, infinite array, divide by zero #223
• DiffractionObject docstring do-ove #240
• Review test functions and group test cases #257
• Check runtime warning, error, "INFO" messages, and establish BG standard #258
• write tests for... #187
• revisit the invalid test DiffractionObject #241

@bobleesj and @sbillinge - establish group's testing standards

• Refactor test-on-xtype test function  #231
• Refactor test_transfor.py: pass variables to pytest parametrize, use conftest.py for common error messages #236
• Refactor test_scale_to function - continue to establish good practices #255

@yucongalicechen

•  diffraction object #49
•  diffraction object sampling different api #50
•  fix typo for insert_scattering_quantity in diffraction_objects.py #173
•  differaction objects improve functions q_to_tth, tth_to_q #174
•  diffraction objects implement d_to_tth, tth_to_d #175
•  diffraction objects implement d_to_q, q_to_d #176
•  write tests for #186
•  docs for diffraction objects setup #183
• doc for transforms (q_to_tth, tth_to_q, etc.) #226
• Use lowercase_with_underscore.rst naming convention for doc files #238
• fix XQUANTITIES in docstring #247
• docs for operations on diffraction objects #248
• check that the name `get_user_info/data is used consistently in docs #256

@yucongalicechen and @bobleesj

•  add tests for diffraction methods #53

@alisnwu

• update docs diffpy.utils.tools #210
•  New workflow for users to update the global config file #156
•  deprecate legacy resampler? #139

@Sparks29032

•  Add an option to automatically interpolate onto the Nyquist grid into wsinterp #145

@lucas-lemos-da-silva

•  factor out isfloat to a separate file #7

More new added for 3.6.0

• All other remaining issues

3.5.1 Archive

To be closed for 3.5.1 by @alisnwu
https://github.com/diffpy/diffpy.utils/milestone/2

Overall communication channel for 3.5.1 and we can set priorities here for communicating with all members in the group:

The following are already resolved - but will be closed once pdfmorph confirms it (after 11/3)

•  Remove 1 warning - DeprecationWarning: pkg_resources is deprecated as an API  #132
•  Python 3.13 bug heads up - loaddata.py  #131

The following are what we need by next week:

•  better wording on the capture user names functionality #140
•  move resamplers out of parsers? #138
•  documentation for importing wsinterp from parsers error #137
•  Add instructions/link to fix missing user info issue in get_user_info function in tools.py #129
•  Implement automatic spelling check with Codespell in pre-commit (new cookiecutting standard) #144

[bobleesj]

@alisnwu, I saw lots of PRs today—thanks! Just wondering if there are any issues here, besides #138, that you would need further discussions?

[alisnwu]

@bobleesj I think everything is good so far! I made edits to #140 and #129 based on simon's comments and #137 should be done after #138 is decided. I believe #144 is just waiting to be merged

[bobleesj]

Thanks for the update. Just resolved the bottleneck for #138: #138 (comment)

[bobleesj]

@alisnwu Would it be possible to do the 3.5.1 checklist tomorrow? I think #158 needs to be into a new PR as requested. Thanks a lot for your hard work.

[alisnwu]

Yep sounds good, I will make a new PR for that tonight

[bobleesj]

@alisnwu almost there! great progress.

[sbillinge]

@alisnwu I merged the other PR that previously had all the function name changes.

We will need a new PR where we deprecate Diffraction_object in favor of DiffractionObject.

Let's do that one as a practice. We can tackle loadData later if we want to, so for now just leave that as it is. You would normally deprecate something for two mid-level release numbers at least.

[bobleesj]

#165

@alisnwu Just to make sure, the deprecation task is handled in the PR above to to set a standard where we can build upon.

[bobleesj]

@alisnwu Would you make a PR for the one remaining issue above?

[bobleesj]

@alisnwu Alison, I've noticed this PR is created #169 by @Sparks29032

What's going on? Does it close #137 ?

[alisnwu]

@bobleesj Andrew was not experiencing the errors from sphinx that I was on his local, so this would PR should close #137

[bobleesj]

Will you be making the release checklist, @alisnwu? Ideally, we need some buffer time before tomorrow's group meeting to test the package (Please see the checklist). We should probably do it this morning or early afternoon latest to make it realistic, since @sbillinge needs to release packages manually.

[alisnwu]

@bobleesj Yep, already made the checklist. However, still need to check off the new tasks in the 3.5.1 milestone

[bobleesj]

@sbillinge just to make sure - 3.5.1 is now modified to 3.6.0 release?

[sbillinge]

yes, I added scope, some of which is API changing, so I bumped it to 3.6.0 and changed the date to the end of December.

If (as a team) we give this some focus, I think we can do it and have a nice public release. tbh, we need a manuscript that describes the DiffractionObjects....

[bobleesj]

yes, I added scope, some of which is API changing, so I bumped it to 3.6.0 and changed the date to the end of December.

If (as a team) we give this some focus, I think we can do it and have a nice public release. tbh, we need a manuscript that describes the DiffractionObjects....

@yucongalicechen Please keep us posted regarding this!

[yucongalicechen]

yes, I added scope, some of which is API changing, so I bumped it to 3.6.0 and changed the date to the end of December.
If (as a team) we give this some focus, I think we can do it and have a nice public release. tbh, we need a manuscript that describes the DiffractionObjects....

@yucongalicechen Please keep us posted regarding this!

Thanks Bob. @sbillinge not sure I'm the best person for this task, but I can help!

[sbillinge]

@yucongalicechen I think @alisnwu is in charge of diffpy.utils so she would shephard this home, but she is not expected to do everything, but assign tasks around to people. I can help with that if @alisnwu can then keep things on track to ensure the release succeeds.

[bobleesj]

@alisnwu @yucongalicechen Based on Monday's call, I've organized the 3.6.0 release items above.
Could you please confirm whether the issues are assigned as expected?

[bobleesj]

@alisnwu, what issues will you be addressing by next week? @yucongalicechen mentioned that if your hands are currently tied, she could help resolve your issues during the remainder of the semester. Please let us know so that we can maintain the momentum as a team here.

[alisnwu]

@bobleesj Hey Bob, I'll be able to work on the issues a lot today so hopefully will be making good progress on the issues. May not be able to write all of the tests in time because I have 3 more midterms next week so may need help on some of the tests @yucongalicechen Thank you so much for offering to help out!

[bobleesj]

@alisnwu Look forward to seeing good progress. Please report back by the end of the day on which tests/issues you need help with so that we can move tasks around.

[sbillinge]

@bobleesj #195 is on milestone 3.7.0 release, so I tihnk we assign it to a newbie who can take their time on it. Maybe remove it from this PR which is a 3.6.0 release one.

[bobleesj]

@sbillinge #201 I can take care of this issue for 3.6.0 release?

[sbillinge]

Shall we use this opportunity to change input_scattering_quantity to input_data? Shorter and easier to remember? Thoughts?

[bobleesj]

@sbillinge
yes, I like it. Considering this is the only function that is used within init, I think making it shorter does not confuse users and future devs (also the doc string is pretty straight forward: insert a new scattering quantity into the scattering object)

[bobleesj]

Mid-term progress report (Dec 18, 2024)

Remaining tasks with responsibility:

• Bob (@bobleesj) leads docstrings - use numpy standard and set BG group's way with @sbillinge
• Yucong (@alisnwu) leads official documentation
• Alison and Bob (@alisnwu and @bobleesj) write remaining tests for DiffractionObject

Group task:

• Bob organizes a group hackathon for improvement docstrings in diffpy.utils for training and learning.

Good progress made!