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Ready for 3.3.1-rc0 PyPI/GitHub release #141

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Ready for 3.3.1-rc0 PyPI/GitHub release#141
Milestone
3.3.1-rc.0 release

Description

@Tieqiong
Tieqiong
opened on Jun 27, 2025

PyPI/GitHub rc-release preparation checklist:

  • All PRs/issues attached to the release are merged.
  • 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 the website 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 tag the maintainer (e.g., @username) in the comment here when you are ready for the 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 on PyPI is correct.
  • Docs are deployed successfully to https://<github-username-or-orgname>/<package-name>.
  • Successfully run all tests, tutorial examples or do functional testing.

Please let the maintainer know that all checks are done and the package is ready for full release.

conda-forge release preparation checklist:

  • 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 the maintainer if you have questions.
  • Tag the maintainer for conda-forge release.

Post-release checklist

  • Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments.
  • Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures.

Activity

  1. Tieqiong
    changed the title [-]Ready for 3.3.1 PyPI/GitHub release[/-] [+]Ready for 3.3.1-rc0 PyPI/GitHub release[/+] on Jun 27, 2025
  2. sbillinge
    added this to the 3.3.1-rc.0 release milestone on Jun 27, 2025

  3. ycexiao commented on Jul 22, 2025

    @ycexiao
    ycexiao
    on Jul 22, 2025
    Contributor

    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.

    Documentation rendered correctly. There are only API references in this package. I think this item can be checked.

    Successfully run any tutorial examples or do functional testing with the latest Python version.

    There are no tutorial examples. pytest passed with the latest Python version.

  4. ycexiao commented on Jul 22, 2025

    @ycexiao
    ycexiao
    on Jul 22, 2025
    Contributor

    reate a new conda environment and install the rc from PyPI (pip install ==??)

    The pre-released version is successfully installed by pip install diffpy.structure==3.3.1rc0

    License information on PyPI is correct.

    License information on PyPI is BSD

    Docs are deployed successfully to https:///.

    Docs are deployed to https://www.diffpy.org/diffpy.structure/

    Successfully run all tests, tutorial examples or do functional testing.

    Running pytest gets the following error message:

    FAILED tests/test_loadstructure.py::TestLoadStructure::test_badfile - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_cif.py::TestP_cif::test_parse - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char552(Trying to find one of data_value_1, start_sc_line)
FAILED tests/test_p_cif.py::TestP_cif::test_parseFile - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char552(Trying to find one of data_value_1, start_sc_line)
FAILED tests/test_p_cif.py::TestP_cif::test_parseLines - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char565(Trying to find one of data_value_1, start_sc_line)
FAILED tests/test_p_discus.py::TestP_discus::test_spdiameter_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_discus.py::TestP_discus::test_stepcut_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_pdffit.py::TestP_pdffit::test_spdiameter_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_pdffit.py::TestP_pdffit::test_stepcut_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)

  5. Tieqiong commented on Jul 22, 2025

    @Tieqiong
    Tieqiong
    on Jul 22, 2025
    ContributorAuthor

    Successfully run all tests, tutorial examples or do functional testing.

    Running pytest gets the following error message:

    FAILED tests/test_loadstructure.py::TestLoadStructure::test_badfile - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_cif.py::TestP_cif::test_parse - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char552(Trying to find one of data_value_1, start_sc_line)
FAILED tests/test_p_cif.py::TestP_cif::test_parseFile - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char552(Trying to find one of data_value_1, start_sc_line)
FAILED tests/test_p_cif.py::TestP_cif::test_parseLines - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char565(Trying to find one of data_value_1, start_sc_line)
FAILED tests/test_p_discus.py::TestP_discus::test_spdiameter_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_discus.py::TestP_discus::test_stepcut_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_pdffit.py::TestP_pdffit::test_spdiameter_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)
FAILED tests/test_p_pdffit.py::TestP_pdffit::test_stepcut_parsing - CifFile.yapps3_compiled_rt.YappsSyntaxError: SyntaxError@char0(Trying to find one of END, data_heading)

    @ycexiao please could you check your pycifrw source (is it from conda-forge or pypi?) and version?

    If it's from pypi, try reinstall the one from conda-forge and pytest again. I think it's pycifrw's problem.

  6. sbillinge commented on Jul 22, 2025

    @sbillinge
    sbillinge
    on Jul 22, 2025
    Contributor

    Thanks @Tieqiong . If this is true (conda works, pyPI doesn't), @ycexiao please can we note this in the installation instructions. Let's also make an issue to remove that from the instructions when PyCIFRw is fixed. Please let's also check why....are the versions different between those two platforms? If we figure out what is going on, perhaps we can put in an issue or a PR to PyCifRW project.

  7. ycexiao commented on Jul 23, 2025

    @ycexiao
    ycexiao
    on Jul 23, 2025
    Contributor

    If it's from pypi, try reinstall the one from conda-forge and pytest again. I think it's pycifrw's problem.

    Yes. I reinstalled it from coda-forge and pytest is passed.

  8. sbillinge commented on Jul 23, 2025

    @sbillinge
    sbillinge
    on Jul 23, 2025
    Contributor

    If it's from pypi, try reinstall the one from conda-forge and pytest again. I think it's pycifrw's problem.

    Yes. I reinstalled it from coda-forge and pytest is passed.

    please can you let us know when you have done the things in my comment and I will close this. If that involves making a PR then have that PR close this (it may already be there, I didn't look)

  9. ycexiao commented on Jul 24, 2025

    @ycexiao
    ycexiao
    on Jul 24, 2025
    Contributor

    please can you let us know when you have done the things in my comment

    The opened issue is #144, and it was closed by #146. I will revisit the checklist after the new pre-release has been pushed to PyPI.

  10. sbillinge commented on Jul 24, 2025

    @sbillinge
    sbillinge
    on Jul 24, 2025
    Contributor

    please can you let us know when you have done the things in my comment

    The opened issue is #144, and it was closed by #146. I will revisit the checklist after the new pre-release has been pushed to PyPI.

    @ycexiao please could you confirm, are we ready to do the 3.3.1-rc.0 release?

  11. ycexiao commented on Jul 24, 2025

    @ycexiao
    ycexiao
    on Jul 24, 2025
    Contributor

    @sbillinge, please check the following information. If no further changes are needed, I think we are ready to do the rc release.

    LICENSE in this includes: (a) LICENSE-DENSE.rst (b) LICENSE-pymmlib.rst The Artistic License 2.0 (c) LICNESE.rst OPEN SOURCE LICENSE AGREEMENT.

    Documentation rendered correctly locally. No tutorials, installation instructions, or examples are in the documentation. Do we want to edit the documentation?

    twine check dist/* passed:

    Checking dist/diffpy_structure-3.3.0-py3-none-any.whl: PASSED
Checking dist/diffpy_structure-3.3.0.tar.gz: PASSED

  12. sbillinge commented on Jul 24, 2025

    @sbillinge
    sbillinge
    on Jul 24, 2025
    Contributor

    Thanks. I will go ahead with the rc release.

  13. sbillinge commented on Jul 24, 2025

    @sbillinge
    sbillinge
    on Jul 24, 2025
    Contributor

    OK @ycexiao , I released 3.3.1-rc.1 to PyPI. Please can you test it according to the checklist. Note it is rc.1 not rc.0. there was already an rc.0 release.

    Thanks for your hard work on this!

  14. ycexiao commented on Jul 24, 2025

    @ycexiao
    ycexiao
    on Jul 24, 2025
    Contributor

    @sbillinge, pytest has passed now! If the BSD license in the PyPI is correct, I think we can proceed with the full release.

  15. sbillinge commented on Jul 25, 2025

    @sbillinge
    sbillinge
    on Jul 25, 2025
    Contributor

    Thanks @ycexiao I released 3.3.1 to pypi! Please can you test by building a new env and doing pip install diffpy.srfit. IF it works (see the checklist above) let me know and I will do the conda-forge release

  16. sbillinge commented on Jul 25, 2025

    @sbillinge
    sbillinge
    on Jul 25, 2025
    Contributor

    btw, I can do all the feedstock things. I just need you to check the pyPI release is working with no release number specified. Also please check all the badges on the readme.

  17. sbillinge commented on Jul 25, 2025

    @sbillinge
    sbillinge
    on Jul 25, 2025
    Contributor

    Congrats to @ycexiao (and everyone who worked on it, and scikit-package) , diffpy.structure 3.3.1 has been merged all the way to conda-forge!

    Everyone, let's work hard to try and get all the other parts of diffpy.cmi across the line so we can releas everything next week.

  18. sbillinge commented on Jul 25, 2025

    @sbillinge
    sbillinge
    on Jul 25, 2025
    Contributor

    @ycexiao please could you quickly do the post-release checklist. Basically, follow the installation instructions in the docs exactly and make sure everything works. This tests both the code and the installation instructions for our users!

  19. ycexiao commented on Jul 25, 2025

    @ycexiao
    ycexiao
    on Jul 25, 2025
    Contributor

    All tests passed, and the documentation is rendered correctly.

    In README, we jump from creating the environment to validating the installation. I think we need to add one step like
    "
    Then, install diffpy.structure in the created environment

    conda install diffpy.structure

    "

  20. ycexiao commented on Jul 25, 2025

    @ycexiao
    ycexiao
    on Jul 25, 2025
    Contributor

    No tutorials or examples in this repo. Output of python -c "import diffpy.structure; print(diffpy.structure.__version__)"

    3.3.1

  21. sbillinge commented on Jul 25, 2025

    @sbillinge
    sbillinge
    on Jul 25, 2025
    Contributor

    I think we need to add one step like

    that is odd.

    1. please can you fix that
    2. please can you check the scikit-package template to make sure it is not coming from there and affects all our projects.....

  22. sbillinge commented on Jul 25, 2025

    @sbillinge
    sbillinge
    on Jul 25, 2025
    Contributor

    closing this as completed

  23. sbillinge
    closed this as completedon Jul 25, 2025
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