diffpy · sbillinge · Feb 6, 2026 · Feb 6, 2026 · Feb 6, 2026 · Feb 6, 2026
diff --git a/.codecov.yml b/.codecov.yml
@@ -5,6 +5,9 @@ coverage:
         target: auto # use the coverage from the base commit, fail if coverage is lower
         threshold: 0% # allow the coverage to drop by
 
+  ignore:
+    - "tests/test_speed.py" # ignore performance testing in test coverage.
+
 comment:
   layout: " diff, flags, files"
   behavior: default

diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md
@@ -11,12 +11,13 @@ assignees: ""
 - [ ] 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.
+- [ ] Locally rendered documentation contains all appropriate pages, tutorials, and other human-written text is up-to-date with any changes in the code.
+- [ ] All API references are included. To check this, run `conda install scikit-package` and then `package build api-doc`. Review any edits made by rerendering the docs locally.
 - [ ] 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.
+- [ ] Dispatch matrix testing to test the release on all Python versions and systems. If you do not have permission to run this workflow, tag the maintainer and say `@maintainer, please dispatch matrix testing workflow`.
 
 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:
 
@@ -34,7 +35,7 @@ Please let the maintainer know that all checks are done and the package is ready
 <!-- After the maintainer 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.
-- [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock.
+- [ ] New package dependencies listed in `conda.txt` and `tests.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.
 

diff --git a/.github/workflows/build-and-publish-docs-on-dispatch.yml b/.github/workflows/build-and-publish-docs-on-dispatch.yml
@@ -0,0 +1,18 @@
+name: Build and Publish Docs on Dispatch
+
+on:
+  workflow_dispatch:
+
+jobs:
+  get-python-version:
+    uses: scikit-package/release-scripts/.github/workflows/_get-python-version-latest.yml@v0
+    with:
+      python_version: 0
+
+  docs:
+    uses: scikit-package/release-scripts/.github/workflows/_release-docs.yml@v0
+    with:
+      project: diffpy.srfit
+      c_extension: false
+      headless: false
+      python_version: ${{ fromJSON(needs.get-python-version.outputs.latest_python_version) }}
diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml
@@ -1,18 +1,75 @@
-name: Release (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:
-  release:
+  # 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: 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 }}
diff --git a/.github/workflows/check-news-item.yml b/.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:

diff --git a/...s/matrix-and-codecov-on-merge-to-main.yml → .github/workflows/matrix-and-codecov.yml b/...s/matrix-and-codecov-on-merge-to-main.yml → .github/workflows/matrix-and-codecov.yml
@@ -1,6 +1,9 @@
-name: CI
+name: Matrix and Codecov
 
 on:
+  # push:
+  #   branches:
+  #     - main
   release:
     types:
       - prereleased

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -52,7 +52,7 @@ repos:
           - tomli
   # prettier - multi formatter for .json, .yml, and .md files
   - repo: https://github.com/pre-commit/mirrors-prettier
-    rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8
+    rev: v4.0.0-alpha.8
     hooks:
       - id: prettier
         additional_dependencies:

diff --git a/AUTHORS.rst b/AUTHORS.rst
@@ -1,7 +1,7 @@
 Authors
 -------
 
-Christopher Farrow, Pavol Juhas, Simon J. L. Billinge, and members of the Billinge Group
+Christopher Farrow, Pavol Juhas, Caden Myers, Simon J. L. Billinge, and members of the Billinge Group
 
 Contributors
 ------------

diff --git a/CODE-OF-CONDUCT.rst b/CODE-OF-CONDUCT.rst
@@ -67,7 +67,7 @@ Enforcement
 
 Instances of abusive, harassing, or otherwise unacceptable behavior may be
 reported to the community leaders responsible for enforcement at
-sb2896@columbia.edu. All complaints will be reviewed and investigated promptly and fairly.
+cjm2304@columbia.edu and sbillinge@ucsb.edu. All complaints will be reviewed and investigated promptly and fairly.
 
 All community leaders are obligated to respect the privacy and security of the
 reporter of any incident.

diff --git a/LICENSE.rst b/LICENSE.rst
@@ -9,7 +9,7 @@ OPEN SOURCE LICENSE AGREEMENT
 - Copyright (c) 2008-2012, The Trustees of Columbia University in the City of New York
 - Copyright (c) 2014-2019, Brookhaven Science Associates, Brookhaven National Laboratory
 - Copyright (c) 2020-2025, The Trustees of Columbia University in the City of New York
-
+- Copyright (c) 2026-present, The DiffPy Team.
 
 The "DiffPy-CMI" is distributed subject to the following license conditions:
 

diff --git a/MANIFEST.in b/MANIFEST.in
@@ -11,4 +11,3 @@ global-exclude __pycache__  # Exclude Python cache directories.
 global-exclude .git*  # Exclude git files and directories.
 global-exclude .idea  # Exclude PyCharm project settings.
 exclude .codecov.yml
-exclude .coveragerc
diff --git a/README.rst b/README.rst
@@ -25,6 +25,7 @@
         :target: https://anaconda.org/conda-forge/diffpy.srfit
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
+        :target: https://github.com/diffpy/diffpy.srfit/pulls
 
 .. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.srfit
         :target: https://pypi.org/project/diffpy.srfit/
@@ -38,7 +39,7 @@
 diffpy.srfit
 ============
 
-Configurable code for solving atomic structures.
+Generalized code base for modeling problems.
 
 The diffpy.srfit package provides the framework for building a global optimizer
 on the fly from components such as function calculators (that calculate
@@ -62,6 +63,23 @@ obtain the total cost function. Additionally, diffpy.srfit is designed to be
 extensible, allowing the user to integrate external calculators to perform
 co-refinements with other techniques.
 
+
+SrFit has tools for coherently combining known information about a
+material to derive other properties, in particular material structure.
+SrFit allows the customization and creation of structure
+representations, profile calculators, constraints, restraints and file
+input parsers. The customized pieces can be glued together within SrFit
+to optimize a structure, or other physically relevant information from
+one or more experimental profiles. Other known information about the
+system of interest can be included with arbitrarily complex constraints
+and restraints. In this way, the end user creates a customized fitting
+application that suits the problem to the available information.
+
+The subpackages herein define various pieces of the SrFit framework.
+Developers are encouraged to work through the examples described in the
+documentation to learn how to use and customize the various parts of
+SrFit.
+
 For more information about the diffpy.srfit library, please consult our `online documentation <https://diffpy.github.io/diffpy.srfit>`_.
 
 Citation
@@ -94,10 +112,6 @@ The following creates and activates a new environment named ``diffpy.srfit_env``
         conda create -n diffpy.srfit_env diffpy.srfit
         conda activate diffpy.srfit_env
 
-To confirm that the installation was successful, type ::
-
-        python -c "import diffpy.srfit; print(diffpy.srfit.__version__)"
-
 The output should print the latest version displayed on the badges above.
 
 This will install the minimal `diffpy.srfit` installation.  It will often be used
@@ -136,6 +150,19 @@ and run the following ::
 
         pip install .
 
+This package also provides command-line utilities. To check the software has been installed correctly, type ::
+
+        diffpy.srfit --version
+
+You can also type the following command to verify the installation. ::
+
+        python -c "import diffpy.srfit; print(diffpy.srfit.__version__)"
+
+
+To view the basic usage and available commands, type ::
+
+        diffpy.srfit -h
+
 Getting Started
 ---------------
 
@@ -167,12 +194,12 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.srfit/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.srfit/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Contact
 -------
 
-For more information on diffpy.srfit please visit the project `web-page <https://diffpy.github.io/>`_ or email Simon Billinge at sb2896@columbia.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
 ----------------

diff --git a/cookiecutter.json b/cookiecutter.json
@@ -0,0 +1,20 @@
+{
+  "author_names": "Christopher Farrow, Pavol Juhas, Caden Myers, Simon J. L. Billinge",
+  "author_emails": "farrowch@gmail.com, pavol.juhas@gmail.com, cjm2304@columbia.edu, sbillinge@ucsb.edu",
+  "maintainer_names": "Caden Myers, Simon J. L. Billinge",
+  "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.",
+  "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": "3.12",
+  "maximum_supported_python_version": "3.14",
+  "project_needs_c_code_compiled": "No",
+  "project_has_gui_tests": "No"
+}