chore: update pre-commit

[danielsirakov]

@stevenhua0320, ready to review

[stevenhua0320]

@danielsirakov same here.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 71.74%. Comparing base (a9eae82) to head (564fa2c).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #184      +/-   ##
==========================================
+ Coverage   71.63%   71.74%   +0.11%     
==========================================
  Files          25       25              
  Lines        3437     3437              
==========================================
+ Hits         2462     2466       +4     
+ Misses        975      971       -4     

Files with missing lines	Coverage Δ
tests/test_builder.py	100.00% <ø> (ø)
tests/test_characteristicfunctions.py	16.03% <100.00%> (+3.77%)	⬆️
tests/test_constraint.py	96.96% <ø> (ø)
tests/test_contribution.py	99.51% <ø> (ø)
tests/test_equation.py	100.00% <ø> (ø)
tests/test_fitrecipe.py	99.76% <ø> (ø)
tests/test_literals.py	99.17% <ø> (ø)
tests/test_objcrystparset.py	10.27% <ø> (ø)
tests/test_profile.py	99.33% <ø> (ø)
tests/test_recipeorganizer.py	99.69% <ø> (ø)
... and 4 more

🚀 New features to boost your workflow:

• ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

[sbillinge]

For some weird reason this is deleting blank lines after the docstring. I asked claude and it seems as if this is a bug in v1.7.8 of docformatter which people have requested fixes for. Please could you try again (let's close this PR so we don't merge all the back and forth history) pinning to 1.7.7 and see what happens?

[stevenhua0320]

@danielsirakov could you revisit this one as we have an agreement that deleting line form docformatter is a right fix. So, let's do a review to this one and make sure that everything is right. Thanks!

[sbillinge]

The files look Ok. We just need to check if this version is passing pre-commit

[stevenhua0320]

@danielsirakov Could you take a look for the failure of black and docformatter? Seems there is a conflict in the formatting of the docstring here. If it is the case, we could do a reformatting as before to get around this. Thanks for your effort.

[danielsirakov]

@danielsirakov Could you take a look for the failure of black and docformatter? Seems there is a conflict in the formatting of the docstring here. If it is the case, we could do a reformatting as before to get around this. Thanks for your effort.

Sounds good, I'll take a look after I make the last few edits to diffpy.structure

[danielsirakov]

I was able to bypass the docformatter and black conflict by changing triple quotes to just using double quotes in 3 files. Let me know if this is an appropriate workaround.

@stevenhua0320, ready to review

[stevenhua0320]

@danielsirakov I think we have one left for the conflict here:
tests/test_characteristicfunctions.py
you can check what is conflicting by running it on local and see how we gonna fix this.

[danielsirakov]

@danielsirakov I think we have one left for the conflict here: tests/test_characteristicfunctions.py you can check what is conflicting by running it on local and see how we gonna fix this.

I think this had something to do with me merging my edits with the bot edits; I just ran the pre-commit, and it edited the file automatically and passed once I ran it again. I'll push again with the pre-commit's edit.

[danielsirakov]

@stevenhua ready to review

[stevenhua0320]

@danielsirakov Still not passing, first you could do the git pull origin <branch-name> to merge the current pre-commit bot update, then do the single black and docformatter sequentially and see what did they edit on the same file.

[danielsirakov]

@danielsirakov Still not passing, first you could do the git pull origin <branch-name> to merge the current pre-commit bot update, then do the single black and docformatter sequentially and see what did they edit on the same file.

Sorry about that, it said it was passing when I ran the pre-commit before pushing so I’m not sure why that’s happening. I’m not home right now, but I’ll take a look as soon as I’m back.

[sbillinge]

I left comments. Let's try moving the failing module level docstrings to the top

[sbillinge]

This one should be a docstring I think. Does it work putting it right at the top of the file but with triple quotes?

[danielsirakov]

Sorry for the long delay; I've been having technical difficulties with my computer. When I try this, the docformatter and black conflict happens once again. Are there any other workarounds you recommend I should try?

[stevenhua0320]

Could you describe how does it conflict with each other, in other words, what does black do initially?

[danielsirakov]

It seems like black is adding a blank line before class, while docformatter is removing it

[stevenhua0320]

I believe this is the same scenario that we had before, try to add a #FIXME comment and see if we could get around this.

[danielsirakov]

just pushed, let me know if everything looks fine

@stevenhua0320 ready to review

[stevenhua0320]

One more fix is needed, look into the tests/test_characteristicfunctions.py and see how does black and docformatter is conflicting right now. Also don't stay up too late haha.

[danielsirakov]

I'll take a look right now. Don't worry, I'm gonna hit the hay after this : )

[danielsirakov]

It looked to be the same scenario as before, and I added a #FIXME line. Let me know if it looks fine

[danielsirakov]

Interesting, it looks like black and the pre-commit-ci bot have conflict, as the bot removes a line that black adds. What do you recommend we do? Claude recommended I move the import to the top of the file instead of inside the function.

[sbillinge]

This should be a docstring, try moving to the top

[sbillinge]

Docstring

[stevenhua0320]

Could we move this import statement to the top of import modules and check whether it could fix the conflicting behavior while the test module is still valid?

[danielsirakov]

I moved it to the top but I noticed there are other instances of the import statements being in that location, should I delete them all since I have it in the import section now?

[danielsirakov]

Also, how do I check that the test module is still valid?

[stevenhua0320]

If they import the same function, you could remove it and test it by running pytest on your terminal; otherwise, you need to add the function name eg:find_model after the import and rerun pytest to see whether the test is running properly.

[danielsirakov]

I'm having trouble running pytest as I don't have the necessary packages downloaded in my environment, and when I tried downloading them, it said that the diffpy-srfit package required Python between 3.11 and 3.13. Should I make a new environment, or try and test it in a different way?

[danielsirakov]

btw, I'll finish this tomorrow as I'm going to bed

[stevenhua0320]

btw, I'll finish this tomorrow as I'm going to bed

No worries, have a good rest for today!

[danielsirakov]

Thanks! You too!

[sbillinge]

You need to have this installed in editable mode to do testing, but this is standard practice, we should maybe have told you. I also am seeing the CI pre-commit working target hard. Out Is Better of you are running pre-commit locally. We should only see CI pre-commit things very rarely when things go wrong locally. @Rundong can help you get everything set up locally correctly

[danielsirakov]

Sounds good, I'll reach out to Rundong!

[sbillinge]

@danielsirakov please make sure that tests are passing locally before pushing. Did you run pytest on everything on your local? It won't catch everything, but anything that fails locally will also fail in CI. This would, most likely, have failed locally.

[stevenhua0320]

@danielsirakov It might be because you installed sasmodel at some stage during your environment build, while it could pass on local, it does not list as one of our dependency on the build requirement for this package. Therefore, in this case, you could use try except block. For instance:

try:
    import ...
except ModuleNotFoundError:
...

And hence we could get around this. Additionally, when we are doing this, please open an issue for this repo. The title should briefly describe the problem that we have right now, and then on the main block we could try to come up a potential solution (eg: get some of our dependency out of srfit). Thanks for doing that.

[danielsirakov]

@danielsirakov please make sure that tests are passing locally before pushing. Did you run pytest on everything on your local? It won't catch everything, but anything that fails locally will also fail in CI. This would, most likely, have failed locally.

Sorry for the delay; I was traveling and moving furniture today. I ran pytest locally before pushing, and it passed, so I'm not sure why it's still failing. I'll go back and double-check now, and then I'll add Rundong's try except fix and test again. Once I'm done, I'll open an issue and try to work on a solution with Rundong.

[sbillinge]

@danielsirakov please make sure that tests are passing locally before pushing. Did you run pytest on everything on your local? It won't catch everything, but anything that fails locally will also fail in CI. This would, most likely, have failed locally.

Sorry for the delay; I was traveling and moving furniture today. I ran pytest locally before pushing, and it passed, so I'm not sure why it's still failing. I'll go back and double-check now, and then I'll add Rundong's try except fix and test again. Once I'm done, I'll open an issue and try to work on a solution with Rundong.

Yes. This happens sometimes. The CI runs tests on a clean environment and locally your tests are running in whatever environment you have on your machine. The CI tests are therefore stricter and a better test of the user experience.

[danielsirakov]

@danielsirakov please make sure that tests are passing locally before pushing. Did you run pytest on everything on your local? It won't catch everything, but anything that fails locally will also fail in CI. This would, most likely, have failed locally.

Sorry for the delay; I was traveling and moving furniture today. I ran pytest locally before pushing, and it passed, so I'm not sure why it's still failing. I'll go back and double-check now, and then I'll add Rundong's try except fix and test again. Once I'm done, I'll open an issue and try to work on a solution with Rundong.

Yes. This happens sometimes. The CI runs tests on a clean environment and locally your tests are running in whatever environment you have on your machine. The CI tests are therefore stricter and a better test of the user experience.

What is meant by a clean environment, and could I make a new environment that matches the one CI tests on in my local to check before pushing?

[sbillinge]

Yes. Just create a new 3:14 environment and install whatever is in conda install --file requirements/conda.txt and then pip install diffpy.srfit

[sbillinge]

Then run pytest in that env

[danielsirakov]

thanks, I'll try that now

[danielsirakov]

When I ran pytest, it wouldn't run because pkg_resources was missing. Is that something I should install, or does this show that it won't work in CI's clean environment?

[sbillinge]

You may want to work with Rundong as I didn't think pkg_resources was a dependency in or latest code so there may be a problem with your installation.

[stevenhua0320]

When I ran pytest, it wouldn't run because pkg_resources was missing. Is that something I should install, or does this show that it won't work in CI's clean environment?

It might be good to reset the environment that you are running for this package. To do this, first we should have a clean environment that has nothing except for python.

conda create -n <name-of-env> python=3.14

Then activate it

conda activate <name-of-env>

Assuming you have added conda-forge in the channel, then rebuild the environment from the known source directory

conda install --file requirements/conda.txt
conda install pre-commit

and also install the test:

conda install --file requirements/tests.txt

Up till now, we have rebuilt the environment. To test whether our edit is proper, after your edits, you need to run

pip install -e .

and then run pytest as I have told you before. Then you could see the local test message and check whether it is all passing. Before you make any commit, you should run pre-commit run --all-files to do the auto-linting.
I think this covers all the steps that you need to rebuild the local environment.

[danielsirakov]

When I ran pytest, it wouldn't run because pkg_resources was missing. Is that something I should install, or does this show that it won't work in CI's clean environment?

It might be good to reset the environment that you are running for this package. To do this, first we should have a clean environment that has nothing except for python.

conda create -n <name-of-env> python=3.14

Then activate it

conda activate <name-of-env>

Assuming you have added conda-forge in the channel, then rebuild the environment from the known source directory

conda install --file requirements/conda.txt
conda install pre-commit

and also install the test:

conda install --file requirements/tests.txt

Up till now, we have rebuilt the environment. To test whether our edit is proper, after your edits, you need to run

pip install -e .

and then run pytest as I have told you before. Then you could see the local test message and check whether it is all passing. Before you make any commit, you should run pre-commit run --all-files to do the auto-linting. I think this covers all the steps that you need to rebuild the local environment.

When I run pip install -e . in my Python 3.14 environment, it fails with ERROR: Package 'diffpy-srfit' requires a different Python: 3.14.6 not in '<3.14,>=3.11'. I thought editable mode would bypass this, but it doesn't seem to. Should I update the requires-python constraint in pyproject.toml to include 3.14, or is there another workaround?

[stevenhua0320]

When I ran pytest, it wouldn't run because pkg_resources was missing. Is that something I should install, or does this show that it won't work in CI's clean environment?

It might be good to reset the environment that you are running for this package. To do this, first we should have a clean environment that has nothing except for python.

conda create -n <name-of-env> python=3.14

Then activate it

conda activate <name-of-env>

Assuming you have added conda-forge in the channel, then rebuild the environment from the known source directory

conda install --file requirements/conda.txt
conda install pre-commit

and also install the test:

conda install --file requirements/tests.txt

Up till now, we have rebuilt the environment. To test whether our edit is proper, after your edits, you need to run

pip install -e .

and then run pytest as I have told you before. Then you could see the local test message and check whether it is all passing. Before you make any commit, you should run pre-commit run --all-files to do the auto-linting. I think this covers all the steps that you need to rebuild the local environment.

When I run pip install -e . in my Python 3.14 environment, it fails with ERROR: Package 'diffpy-srfit' requires a different Python: 3.14.6 not in '<3.14,>=3.11'. I thought editable mode would bypass this, but it doesn't seem to. Should I update the requires-python constraint in pyproject.toml to include 3.14, or is there another workaround?

Sorry, I forgot this package still not pushing to python=3.14, so we need to make the environment back to python=3.13. To do this, run conda install python=3.13 and after it is successful, run pip install -e .

[danielsirakov]

With the try except workaround, it passes pytest in the clean environment but only with the extend path in init.py, without the edits it cannot find diffpy.srfit. Should I try pushing with or without the extend path edit to init.py?

[danielsirakov]

With the try except workaround, it passes pytest in the clean environment but only with the extend path in init.py, without the edits it cannot find diffpy.srfit. Should I try pushing with or without the extend path edit to init.py?

Also, it passes the pre-commit in the clean environment.

[stevenhua0320]

With the try except workaround, it passes pytest in the clean environment but only with the extend path in init.py, without the edits it cannot find diffpy.srfit. Should I try pushing with or without the extend path edit to init.py?

With the try except workaround, it passes pytest in the clean environment but only with the extend path in init.py, without the edits it cannot find diffpy.srfit. Should I try pushing with or without the extend path edit to init.py?

You should then commit the changes without __init__.py as it is a misconfigure on local that the environment could not find the directory of the package properly while on Github it does not have the issue.

[danielsirakov]

With the try except workaround, it passes pytest in the clean environment but only with the extend path in init.py, without the edits it cannot find diffpy.srfit. Should I try pushing with or without the extend path edit to init.py?

With the try except workaround, it passes pytest in the clean environment but only with the extend path in init.py, without the edits it cannot find diffpy.srfit. Should I try pushing with or without the extend path edit to init.py?

You should then commit the changes without __init__.py as it is a misconfigure on local that the environment could not find the directory of the package properly while on Github it does not have the issue.

Sounds good, I'll push now

[danielsirakov]

@stevenhua0320 ready to review

[stevenhua0320]

@danielsirakov Did you confirm that all pytest is passing now? If so please paste the result here and if so I would call Simon to take the review.

[danielsirakov]

I just double checked again now. Everything passes, but test_characteristicfunctions.py was skipped. I originally thought this was because my environment didn't have sasmodels installed, but I downloaded and tried again, and they were still skipped. I looked into it, and there's a skip message in each of the tests that says "sas characteristic functions not currently working, remove skip when our code is refactored."

[danielsirakov]

I originally assumed the pytest output meant everything was passing, but now I realize the tests themselves are marked to skip intentionally, so pytest isn't actually running the test logic to verify that the functions work and only verifies that the import statement doesn't crash.

[stevenhua0320]

I just double checked again now. Everything passes, but test_characteristicfunctions.py was skipped. I originally thought this was because my environment didn't have sasmodels installed, but I downloaded and tried again, and they were still skipped. I looked into it, and there's a skip message in each of the tests that says "sas characteristic functions not currently working, remove skip when our code is refactored."

Yes, and our convention is that when you go through the test, you need to show the reviewer the output. It is okay that you don't do it this time, but from now on, it is good to paste the test output with a code block. For example:

(paste the result here)

@sbillinge ready for another review.

[danielsirakov]

Sorry for not pasting it, I just wasn't sure if we needed to run it again due to the skips. Here's my most recent pytest: `(ci_pytest_env) PS C:\Users\danny\dbs\diffpy.srfit> pytest
======================================================================= test session starts ========================================================================
platform win32 -- Python 3.13.14, pytest-9.1.1, pluggy-1.6.0
rootdir: C:\Users\danny\dbs\diffpy.srfit
configfile: pyproject.toml
plugins: cov-7.1.0, env-1.6.0
collected 127 items

tests\test_builder.py ...... [ 4%]
tests\test_characteristicfunctions.py ssss [ 7%]
tests\test_constraint.py . [ 8%]
tests\test_contribution.py .......... [ 16%]
tests\test_diffpyparset.py ... [ 18%]
tests\test_equation.py .. [ 20%]
tests\test_fitrecipe.py .................... [ 36%]
tests\test_fitresults.py ... [ 38%]
tests\test_literals.py ......... [ 45%]
tests\test_objcrystparset.py sssssssssss [ 54%]
tests\test_parameter.py ... [ 56%]
tests\test_parameterset.py . [ 57%]
tests\test_pdf.py ..ssssss [ 63%]
tests\test_profile.py ...... [ 68%]
tests\test_profilegenerator.py ... [ 70%]
tests\test_recipeorganizer.py ............... [ 82%]
tests\test_restraint.py . [ 83%]
tests\test_sas.py sss [ 85%]
tests\test_sgconstraints.py sss [ 88%]
tests\test_tagmanager.py .... [ 91%]
tests\test_version.py . [ 92%]
tests\test_visitors.py .... [ 95%]
tests\test_weakrefcallable.py ...... [100%]

========================================================================= warnings summary =========================================================================
tests/test_contribution.py::TestContribution::testset_profile
C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\unittest\case.py:238: DeprecationWarning: 'diffpy.srfit.fitbase.FitContribution.setProfile' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.srfit.fitbase.FitContribution.set_profile' instead.
callable_obj(*args, **kwargs)

tests/test_diffpyparset.py::testDiffpyStructureParSet
C:\Users\danny\dbs\diffpy.srfit\tests\test_diffpyparset.py:85: DeprecationWarning: 'diffpy.structure.Lattice.setLatPar' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.set_latt_parms' instead.
dsstru.lattice.setLatPar(a=3.0, gamma=121)

tests/test_diffpyparset.py::test___repr__
tests/test_diffpyparset.py::test___repr__
C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\site-packages\diffpy\structure\lattice.py:760: DeprecationWarning: 'diffpy.structure.Lattice.abcABG' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.cell_parms' instead.
latpardiff = cartlatpar - self.abcABG()

tests/test_diffpyparset.py::test___repr__
tests/test_diffpyparset.py::test___repr__
C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\site-packages\diffpy\structure\lattice.py:766: DeprecationWarning: 'diffpy.structure.Lattice.abcABG' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.cell_parms' instead.
s = "Lattice(a=%g, b=%g, c=%g, alpha=%g, beta=%g, gamma=%g)" % self.abcABG()

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
=========================================================== 100 passed, 27 skipped, 6 warnings in 2.81s ===========================================================`

[stevenhua0320]

Sorry for not pasting it, I just wasn't sure if we needed to run it again due to the skips. Here's my most recent pytest: `(ci_pytest_env) PS C:\Users\danny\dbs\diffpy.srfit> pytest ======================================================================= test session starts ======================================================================== platform win32 -- Python 3.13.14, pytest-9.1.1, pluggy-1.6.0 rootdir: C:\Users\danny\dbs\diffpy.srfit configfile: pyproject.toml plugins: cov-7.1.0, env-1.6.0 collected 127 items

tests\test_builder.py ...... [ 4%] tests\test_characteristicfunctions.py ssss [ 7%] tests\test_constraint.py . [ 8%] tests\test_contribution.py .......... [ 16%] tests\test_diffpyparset.py ... [ 18%] tests\test_equation.py .. [ 20%] tests\test_fitrecipe.py .................... [ 36%] tests\test_fitresults.py ... [ 38%] tests\test_literals.py ......... [ 45%] tests\test_objcrystparset.py sssssssssss [ 54%] tests\test_parameter.py ... [ 56%] tests\test_parameterset.py . [ 57%] tests\test_pdf.py ..ssssss [ 63%] tests\test_profile.py ...... [ 68%] tests\test_profilegenerator.py ... [ 70%] tests\test_recipeorganizer.py ............... [ 82%] tests\test_restraint.py . [ 83%] tests\test_sas.py sss [ 85%] tests\test_sgconstraints.py sss [ 88%] tests\test_tagmanager.py .... [ 91%] tests\test_version.py . [ 92%] tests\test_visitors.py .... [ 95%] tests\test_weakrefcallable.py ...... [100%]

========================================================================= warnings summary ========================================================================= tests/test_contribution.py::TestContribution::testset_profile C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\unittest\case.py:238: DeprecationWarning: 'diffpy.srfit.fitbase.FitContribution.setProfile' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.srfit.fitbase.FitContribution.set_profile' instead. callable_obj(*args, **kwargs)

tests/test_diffpyparset.py::testDiffpyStructureParSet C:\Users\danny\dbs\diffpy.srfit\tests\test_diffpyparset.py:85: DeprecationWarning: 'diffpy.structure.Lattice.setLatPar' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.set_latt_parms' instead. dsstru.lattice.setLatPar(a=3.0, gamma=121)

tests/test_diffpyparset.py::test___repr__ tests/test_diffpyparset.py::test___repr__ C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\site-packages\diffpy\structure\lattice.py:760: DeprecationWarning: 'diffpy.structure.Lattice.abcABG' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.cell_parms' instead. latpardiff = cartlatpar - self.abcABG()

tests/test_diffpyparset.py::test___repr__ tests/test_diffpyparset.py::test___repr__ C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\site-packages\diffpy\structure\lattice.py:766: DeprecationWarning: 'diffpy.structure.Lattice.abcABG' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.cell_parms' instead. s = "Lattice(a=%g, b=%g, c=%g, alpha=%g, beta=%g, gamma=%g)" % self.abcABG()

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html =========================================================== 100 passed, 27 skipped, 6 warnings in 2.81s ===========================================================`

Try to do the triple quote next time, which would display the result correctly.

(ci_pytest_env) PS C:\Users\danny\dbs\diffpy.srfit> pytest ======================================================================= test session starts ======================================================================== platform win32 -- Python 3.13.14, pytest-9.1.1, pluggy-1.6.0 rootdir: C:\Users\danny\dbs\diffpy.srfit configfile: pyproject.toml plugins: cov-7.1.0, env-1.6.0 collected 127 items
> 
> tests\test_builder.py ...... [ 4%] tests\test_characteristicfunctions.py ssss [ 7%] tests\test_constraint.py . [ 8%] tests\test_contribution.py .......... [ 16%] tests\test_diffpyparset.py ... [ 18%] tests\test_equation.py .. [ 20%] tests\test_fitrecipe.py .................... [ 36%] tests\test_fitresults.py ... [ 38%] tests\test_literals.py ......... [ 45%] tests\test_objcrystparset.py sssssssssss [ 54%] tests\test_parameter.py ... [ 56%] tests\test_parameterset.py . [ 57%] tests\test_pdf.py ..ssssss [ 63%] tests\test_profile.py ...... [ 68%] tests\test_profilegenerator.py ... [ 70%] tests\test_recipeorganizer.py ............... [ 82%] tests\test_restraint.py . [ 83%] tests\test_sas.py sss [ 85%] tests\test_sgconstraints.py sss [ 88%] tests\test_tagmanager.py .... [ 91%] tests\test_version.py . [ 92%] tests\test_visitors.py .... [ 95%] tests\test_weakrefcallable.py ...... [100%]
> 
> ========================================================================= warnings summary ========================================================================= tests/test_contribution.py::TestContribution::testset_profile C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\unittest\case.py:238: DeprecationWarning: 'diffpy.srfit.fitbase.FitContribution.setProfile' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.srfit.fitbase.FitContribution.set_profile' instead. callable_obj(*args, **kwargs)
> 
> tests/test_diffpyparset.py::testDiffpyStructureParSet C:\Users\danny\dbs\diffpy.srfit\tests\test_diffpyparset.py:85: DeprecationWarning: 'diffpy.structure.Lattice.setLatPar' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.set_latt_parms' instead. dsstru.lattice.setLatPar(a=3.0, gamma=121)
> 
> tests/test_diffpyparset.py::test___repr__ tests/test_diffpyparset.py::test___repr__ C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\site-packages\diffpy\structure\lattice.py:760: DeprecationWarning: 'diffpy.structure.Lattice.abcABG' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.cell_parms' instead. latpardiff = cartlatpar - self.abcABG()
> 
> tests/test_diffpyparset.py::test___repr__ tests/test_diffpyparset.py::test___repr__ C:\Users\danny\miniconda3\envs\ci_pytest_env\Lib\site-packages\diffpy\structure\lattice.py:766: DeprecationWarning: 'diffpy.structure.Lattice.abcABG' is deprecated and will be removed in version 4.0.0. Please use 'diffpy.structure.Lattice.cell_parms' instead. s = "Lattice(a=%g, b=%g, c=%g, alpha=%g, beta=%g, gamma=%g)" % self.abcABG()
> 
> -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html =========================================================== 100 passed, 27 skipped, 6 warnings in 2.81s ===========================================================

[danielsirakov]

I see. Thanks for the help!

[sbillinge]

Thanks for this @danielsirakov great job. That was more work than we expected but hopefully some good learning was accomplished in the process! Please work with @stevenhua0320 to do the steps to get the next version released.

[danielsirakov]

Thank you, I definitely learned a lot! Looking forward to working with Rundong on the next release.