skpkg: update project to latest scikit-package template

.github/workflows/build-wheel-release-upload.yml

@@ -1,18 +1,75 @@
-name: Build Wheel, Release on GitHub/PyPI, and Deploy Docs
+name: Build Wheel and Release
 
+# Trigger on tag push or manual dispatch.
+# Tag and release privilege are verified inside the reusable workflow.
 on:
   workflow_dispatch:
   push:
     tags:
-      - "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml
+      - "*"
+# ── Release modality ──────────────────────────────────────────────────────────
+# Three options are provided below. Only ONE job should be active at a time.
+# To switch: comment out the active job and uncomment your preferred option,
+# then commit the change to main before tagging a release.
+# ─────────────────────────────────────────────────────────────────────────────
 
 jobs:
+  # Option 1 (default): Release to GitHub, publish to PyPI, and deploy docs.
+  #
+  # The wheel is uploaded to PyPI so users can install with `pip install`.
+  # A GitHub release is created with the changelog as the release body, and
+  # the Sphinx documentation is rebuilt and deployed to GitHub Pages.
+  #
+  # Choose this for open-source packages distributed via PyPI and/or
+  # conda-forge where broad public availability is the goal.
   build-release:
     uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0
     with:
       project: diffpy.srfit
       c_extension: false
-      maintainer_GITHUB_username: cadenmyers13, sbillinge
+      maintainer_github_username: cadenmyers13, sbillinge
     secrets:
       PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }}
       PAT_TOKEN: ${{ secrets.PAT_TOKEN }}
+
+  # Option 2: Release to GitHub and deploy docs, without publishing to PyPI.
+  #
+  # A GitHub release is created and the Sphinx docs are deployed, but the
+  # wheel is not uploaded to PyPI. The source code remains publicly visible
+  # on GitHub and can be installed directly from there.
+  #
+  # Choose this when the package is public but you prefer to keep it off the
+  # default pip index — for example, if you distribute via conda-forge only,
+  # or if the package is not yet ready for a permanent PyPI presence.
+  #
+  # To use: comment out Option 1 above and uncomment the lines below.
+  # build-release-no-pypi:
+  #   uses: scikit-package/release-scripts/.github/workflows/_build-release-github-no-pypi.yml@v0
+  #   with:
+  #     project: diffpy.srfit
+  #     c_extension: false
+  #     maintainer_github_username: cadenmyers13, sbillinge
+  #   secrets:
+  #     PAT_TOKEN: ${{ secrets.PAT_TOKEN }}
+
+  # Option 3: Release to GitHub with wheel, license, and instructions bundled
+  # as a downloadable zip attached to the GitHub release asset.
+  #
+  # The wheel is built and packaged together with INSTRUCTIONS.txt and the
+  # LICENSE file into a zip that is attached directly to the GitHub release.
+  # Users with access to the (private) repo download the zip, follow the
+  # instructions inside, and install locally with pip. No PyPI or conda-forge
+  # upload occurs, and no docs are deployed.
+  #
+  # Choose this for private or restricted packages where distribution must be
+  # controlled: only users with repo access can download the release asset,
+  # making the GitHub release itself the distribution channel.
+  #
+  # To use: comment out Option 1 above and uncomment the lines below.
+  # build-release-private:
+  #   uses: scikit-package/release-scripts/.github/workflows/_build-release-github-private-pure.yml@v0
+  #   with:
+  #     project: diffpy.srfit
+  #     maintainer_github_username: cadenmyers13, sbillinge
+  #   secrets:
+  #     PAT_TOKEN: ${{ secrets.PAT_TOKEN }}

.github/workflows/check-news-item.yml

@@ -3,7 +3,7 @@ name: Check for News
 on:
   pull_request_target:
     branches:
-      - main
+      - main # GitHub does not evaluate expressions in trigger filters; edit this value if your base branch is not main
 
 jobs:
   check-news-item:

README.rst

@@ -199,7 +199,7 @@ Before contributing, please read our `Code of Conduct <https://github.com/diffpy
 Contact
 -------
 
-For more information on diffpy.srfit please visit the project `web-page <https://diffpy.github.io/>`_ or email the maintainers ``Caden Myers (cjm2304@columbia.edu) and Simon J. L. Billinge (sbillinge@ucsb.edu)``.
+For more information on diffpy.srfit please visit the project `web-page <https://diffpy.github.io/>`_ or email the maintainers ``Caden Myers(cjm2304@columbia.edu) and Simon J. L. Billinge(sbillinge@ucsb.edu)``.
 
 Acknowledgements
 ----------------

cookiecutter.json

@@ -5,16 +5,16 @@
   "maintainer_emails": "cjm2304@columbia.edu, sbillinge@ucsb.edu",
   "maintainer_github_usernames": "cadenmyers13, sbillinge",
   "contributors": "Christopher Farrow, Pavol Juhas, Caden Myers, Simon J. L. Billinge, and members of the DiffPy community.",
-  "license_holders": "The DiffPy Team",
   "project_name": "diffpy.srfit",
+  "license_holders": "The DiffPy Team",
   "github_username_or_orgname": "diffpy",
   "github_repo_name": "diffpy.srfit",
   "conda_pypi_package_dist_name": "diffpy.srfit",
   "package_dir_name": "diffpy.srfit",
   "project_short_description": "Generalized code base for modeling problems.",
   "project_keywords": "regression, modeling, fitting, diffraction, PDF",
-  "minimum_supported_python_version": "3.11",
-  "maximum_supported_python_version": "3.13",
+  "minimum_supported_python_version": "3.12",
+  "maximum_supported_python_version": "3.14",
   "project_needs_c_code_compiled": "No",
   "project_has_gui_tests": "No"
 }

docs/source/index.rst

@@ -42,7 +42,7 @@ Authors
 =======
 
 diffpy.srfit is developed by members of the Billinge Group at
-Columbia University and at Brookhaven National Laboratory including
+the University of California, Santa Barbara, Columbia University and at Brookhaven National Laboratory including
 Christopher L. Farrow, Pavol Juhás, Simon J.L. Billinge.
 
 The source code in *observable.py* was derived from the 1.0 version
@@ -80,9 +80,10 @@ Table of contents
 .. toctree::
    :titlesonly:
 
+   getting-started
+   Package API <api/diffpy.srfit>
    license
    release
-   Package API <api/diffpy.srfit>
 
 .. faq.rst
 

news/scikitv3.3.0.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* Updated project to the latest scikit-package template
+
+**Security:**
+
+* <news item>

src/diffpy/__init__.py

@@ -7,14 +7,11 @@
 # (c) 2025-present The DiffPy Team.
 #
 # File coded by: Christopher Farrow, Pavol Juhas, Caden Myers,
-# Simon J. L. Billinge, and members of the DiffPy community.
+# Simon J. L. Billinge, Billinge Group members and community contributors.
 #
 # See GitHub contributions for a more detailed list of contributors.
 # https://github.com/diffpy/diffpy.srfit/graphs/contributors
 #
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-from pkgutil import extend_path
-
-__path__ = extend_path(__path__, __name__)

src/diffpy/srfit/__init__.py

@@ -6,7 +6,7 @@
 # (c) 2026-present The DiffPy Team. All rights reserved.
 #
 # File coded by: Christopher Farrow, Pavol Juhas, Caden Myers,
-# Simon J. L. Billinge, and members of the DiffPy community.
+# Simon J. L. Billinge, Billinge Group members and community contributors.
 #
 # See GitHub contributions for a more detailed list of contributors.
 # https://github.com/diffpy/diffpy.srfit/graphs/contributors

src/diffpy/srfit/srfit_app.py

@@ -1,6 +1,6 @@
 import argparse
 
-from diffpy.srfit.version import __version__
+from diffpy.srfit.version import __version__  # noqa
 
 
 def main():

src/diffpy/srfit/version.py

@@ -6,10 +6,9 @@
 # (c) 2026-present The DiffPy Team. All rights reserved.
 #
 # File coded by: Christopher Farrow, Pavol Juhas, Caden Myers,
-# Simon J. L. Billinge, and members of the DiffPy community.
-#
+# Simon J. L. Billinge, Billinge Group members and community contributors.
 # See GitHub contributions for a more detailed list of contributors.
-# https://github.com/diffpy/diffpy.srfit/graphs/contributors
+# https://github.com/diffpy/diffpy.srfit/graphs/contributors  # noqa: E501
 #
 # See LICENSE.rst for license information.
 #