diffpy.labpdfproc 0.2.0rc0__tar.gz → 0.3.0rc0__tar.gz

diffpy_labpdfproc-0.3.0rc0/.codecov.yml

@@ -0,0 +1,14 @@
+coverage:
+  status:
+    project: # more options at https://docs.codecov.com/docs/commit-status
+      default:
+        target: auto # use the coverage from the base commit, fail if coverage is lower
+        threshold: 0% # allow the coverage to drop by
+
+comment:
+  layout: " diff, flags, files"
+  behavior: default
+  require_changes: false
+  require_base: false # [true :: must have a base report to post]
+  require_head: false # [true :: must have a head report to post]
+  hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage]

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/.flake8

@@ -1,11 +1,13 @@
+# As of now, flake8 does not natively support configuration via pyproject.toml
+# https://github.com/microsoft/vscode-flake8/issues/135
 [flake8]
 exclude =
     .git,
     __pycache__,
     build,
     dist,
-    doc/source/conf.py
-max-line-length = 115
+    docs/source/conf.py
+max-line-length = 79
 # Ignore some style 'errors' produced while formatting by 'black'
 # https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings
 extend-ignore = E203

diffpy_labpdfproc-0.3.0rc0/.isort.cfg

@@ -0,0 +1,5 @@
+[settings]
+# Keep import statement below line_length character limit
+line_length = 79
+multi_line_output = 3
+include_trailing_comma = True

diffpy_labpdfproc-0.3.0rc0/.pre-commit-config.yaml

@@ -0,0 +1,66 @@
+default_language_version:
+  python: python3
+ci:
+  autofix_commit_msg: |
+    [pre-commit.ci] auto fixes from pre-commit hooks
+  autofix_prs: true
+  autoupdate_branch: "pre-commit-autoupdate"
+  autoupdate_commit_msg: "[pre-commit.ci] pre-commit autoupdate"
+  autoupdate_schedule: monthly
+  skip: [no-commit-to-branch]
+  submodules: false
+repos:
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.6.0
+    hooks:
+      - id: check-yaml
+      - id: end-of-file-fixer
+      - id: trailing-whitespace
+      - id: check-case-conflict
+      - id: check-merge-conflict
+      - id: check-toml
+      - id: check-added-large-files
+  - repo: https://github.com/psf/black
+    rev: 24.4.2
+    hooks:
+      - id: black
+  - repo: https://github.com/pycqa/flake8
+    rev: 7.0.0
+    hooks:
+      - id: flake8
+  - repo: https://github.com/pycqa/isort
+    rev: 5.13.2
+    hooks:
+      - id: isort
+        args: ["--profile", "black"]
+  - repo: https://github.com/kynan/nbstripout
+    rev: 0.7.1
+    hooks:
+      - id: nbstripout
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.4.0
+    hooks:
+      - id: no-commit-to-branch
+        name: Prevent Commit to Main Branch
+        args: ["--branch", "main"]
+        stages: [pre-commit]
+  - repo: https://github.com/codespell-project/codespell
+    rev: v2.3.0
+    hooks:
+      - id: codespell
+        additional_dependencies:
+          - 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
+    hooks:
+      - id: prettier
+        additional_dependencies:
+          - "prettier@^3.2.4"
+  # docformatter - PEP 257 compliant docstring formatter
+  - repo: https://github.com/s-weigand/docformatter
+    rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c
+    hooks:
+      - id: docformatter
+        additional_dependencies: [tomli]
+        args: [--in-place, --config, ./pyproject.toml]

diffpy_labpdfproc-0.3.0rc0/.readthedocs.yaml

@@ -0,0 +1,13 @@
+version: 2
+
+build:
+  os: "ubuntu-22.04"
+  tools:
+    python: "latest"
+
+python:
+  install:
+    - requirements: requirements/docs.txt
+
+sphinx:
+  configuration: docs/source/conf.py

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/AUTHORS.rst

@@ -1,7 +1,7 @@
 Authors
 =======
 
-Billinge Group and community contributors.
+Yucong Chen, Till Schertenleib, Caden Myers, Billinge Group members
 
 Contributors
 ------------

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/CHANGELOG.rst

@@ -1,9 +1,21 @@
 =============
-Release Notes
+Release notes
 =============
 
 .. current developments
 
+0.2.0
+=====
+
+**Added:**
+
+* Support for Python 3.13
+
+**Removed:**
+
+* Support for Python 3.10
+
+
 0.1.3
 =====
 

diffpy_labpdfproc-0.2.0rc0/CODE_OF_CONDUCT.rst → diffpy_labpdfproc-0.3.0rc0/CODE-OF-CONDUCT.rst

@@ -8,7 +8,7 @@ Our Pledge
 We as members, contributors, and leaders pledge to make participation in our
 community a harassment-free experience for everyone, regardless of age, body
 size, visible or invisible disability, ethnicity, sex characteristics, gender
-identity and expression, level of experience, education, socio-economic status,
+identity and expression, level of experience, education, socioeconomic status,
 nationality, personal appearance, race, caste, color, religion, or sexual
 identity and orientation.
 
@@ -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.
+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.

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/LICENSE.rst

@@ -1,7 +1,9 @@
 BSD 3-Clause License
 
-Copyright (c) 2024, The Trustees of Columbia University
-in the City of New York.
+Copyright (c) 2025-2026, The Trustees of Columbia University in the City of New York.
+All rights reserved.
+
+Copyright (c) 2026-present, diffpy.labpdfproc developers and contributors.
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/PKG-INFO

@@ -1,12 +1,12 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: diffpy.labpdfproc
-Version: 0.2.0rc0
+Version: 0.3.0rc0
 Summary: Tools for processing x-ray powder diffraction data from laboratory sources.
-Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
-Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
+Author-email: Yucong Chen <yc4372@columbia.edu>, Till Schertenleib <ts@chem.ku.dk>, Caden Myers <cjm2304@columbia.edu>, Simon Billinge <sbillinge@ucsb.edu>
+Maintainer-email: Simon Billinge <sbillinge@ucsb.edu>
 Project-URL: Homepage, https://github.com/diffpy/diffpy.labpdfproc/
 Project-URL: Issues, https://github.com/diffpy/diffpy.labpdfproc/issues/
-Keywords: powder xrd,absorption correction,pdf,diffpy
+Keywords: powder XRD,absorption correction,PDF,diffpy
 Classifier: Development Status :: 5 - Production/Stable
 Classifier: Environment :: Console
 Classifier: Intended Audience :: Developers
@@ -16,12 +16,12 @@ Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: Unix
-Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
+Classifier: Programming Language :: Python :: 3.14
 Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Requires-Python: <3.14,>=3.11
+Requires-Python: <3.15,>=3.12
 Description-Content-Type: text/x-rst
 License-File: LICENSE.rst
 License-File: AUTHORS.rst
@@ -29,6 +29,8 @@ Requires-Dist: numpy
 Requires-Dist: diffpy.utils
 Requires-Dist: pandas
 Requires-Dist: scipy
+Requires-Dist: gooey
+Dynamic: license-file
 
 |Icon| |title|_
 ===============
@@ -40,7 +42,7 @@ Requires-Dist: scipy
         :target: https://diffpy.github.io/diffpy.labpdfproc
         :height: 100px
 
-|PyPi| |Forge| |PythonVersion| |PR|
+|PyPI| |Forge| |PythonVersion| |PR|
 
 |CI| |Codecov| |Black| |Tracking|
 
@@ -57,8 +59,9 @@ Requires-Dist: scipy
         :target: https://anaconda.org/conda-forge/diffpy.labpdfproc
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
+        :target: https://github.com/diffpy/diffpy.labpdfproc/pulls
 
-.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.labpdfproc
+.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.labpdfproc
         :target: https://pypi.org/project/diffpy.labpdfproc/
 
 .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.labpdfproc
@@ -80,17 +83,19 @@ which is the most common geometry for lab PDF measurements.
 
 The theory is described in the following paper:
 
-An ad hoc Absorption Correction for Reliable
-Pair-Distribution Functions from Low Energy x-ray Sources,
-Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink,
-Wendy L. Queen and Simon J. L. Billinge, in preparation.
+        Chen, Y., Schertenleib, T., Yang, A., Schouwink, P., Queen, W. L., and Billinge, S. J. L.,
+        *Absorption Correction for Reliable Pair Distribution Functions from Low Energy X-ray Sources*.
+        Crystal Growth & Design, 2026, 26 (3), 1036–1047.
+        https://doi.org/10.1021/acs.cgd.5c00551
+
 
 The related experimental data acquisition protocols are described in the following paper:
 
-Protocols for Obtaining Reliable PDFs from Laboratory
-x-ray Sources Using PDFgetX3,
-Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin,
-Wendy L. Queen and Simon J. L. Billinge, in preparation.
+        Schertenleib, T., Schmuckler, D., Chen, Y., Jin, G. B., Queen, W. L., and Billinge, S. J. L. (2025).
+        *Testing Protocols for Obtaining Reliable Pair Distribution Functions from Laboratory X-Ray Sources Using PDFgetX3*.
+        Chem. Methods, 2500001.
+        https://doi.org/10.1002/cmtd.202500001
+
 
 For more information about the diffpy.labpdfproc library, please consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_.
 
@@ -99,7 +104,10 @@ Citation
 
 If you use diffpy.labpdfproc in a scientific publication, we would like you to cite this package as
 
-        diffpy.labpdfproc Package, https://github.com/diffpy/diffpy.labpdfproc
+        Chen, Y., Schertenleib, T., Yang, A., Schouwink, P., Queen, W. L., and Billinge, S. J. L.,
+        *Absorption Correction for Reliable Pair Distribution Functions from Low Energy X-ray Sources*.
+        Crystal Growth & Design, 2026, 26 (3), 1036–1047.
+        https://doi.org/10.1021/acs.cgd.5c00551
 
 Installation
 ------------
@@ -118,10 +126,6 @@ The following creates and activates a new environment named ``diffpy.labpdfproc_
         conda create -n diffpy.labpdfproc_env diffpy.labpdfproc
         conda activate diffpy.labpdfproc_env
 
-To confirm that the installation was successful, type ::
-
-        python -c "import diffpy.labpdfproc; print(diffpy.labpdfproc.__version__)"
-
 The output should print the latest version displayed on the badges above.
 
 If the above does not work, you can use ``pip`` to download and install the latest release from
@@ -136,26 +140,18 @@ and run the following ::
 
         pip install .
 
-Example
--------
+This package also provides command-line utilities. To check the software has been installed correctly, type ::
 
-Navigate to the directory that contains 1D diffraction patterns that you would like to process.
-Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command ::
+        labpdfproc --version
 
-        labpdfproc <muD> <path/to/inputfile.txt>
+You can also type the following command to verify the installation. ::
 
-Here replace <muD> with the value of muD for your sample
-and <path/to/inputfile.txt> with the path and filename of your input file.
-For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory
-and it has a muD of 2.5 then the command would be ::
-
-        labpdfproc 2.5 zro2_mo.xy
+        python -c "import diffpy.labpdfproc; print(diffpy.labpdfproc.__version__)"
 
-Please type ::
 
-        labpdfproc --help
+To view the basic usage and available commands, type ::
 
-for more information on the available options.
+        labpdfproc -h
 
 Getting Started
 ---------------
@@ -165,9 +161,7 @@ You may consult our `online documentation <https://diffpy.github.io/diffpy.labpd
 Support and Contribute
 ----------------------
 
-`Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.labpdfproc. Please join the diffpy.labpdfproc users community by joining the Google group. The diffpy.labpdfproc project welcomes your expertise and enthusiasm!
-
-If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
+If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_.
 
 Feel free to fork the project and contribute. To install diffpy.labpdfproc
 in a development mode, with its sources being directly used by Python
@@ -190,9 +184,14 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Contact
 -------
 
-For more information on diffpy.labpdfproc please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sb2896@columbia.edu.
+For more information on diffpy.labpdfproc please visit the project `web-page <https://diffpy.github.io/>`_ or email the maintainers ``Simon Billinge(sbillinge@ucsb.edu)``.
+
+Acknowledgements
+----------------
+
+``diffpy.labpdfproc`` is built and maintained with `scikit-package <https://scikit-package.github.io/scikit-package/>`_.

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/README.rst

@@ -8,7 +8,7 @@
         :target: https://diffpy.github.io/diffpy.labpdfproc
         :height: 100px
 
-|PyPi| |Forge| |PythonVersion| |PR|
+|PyPI| |Forge| |PythonVersion| |PR|
 
 |CI| |Codecov| |Black| |Tracking|
 
@@ -25,8 +25,9 @@
         :target: https://anaconda.org/conda-forge/diffpy.labpdfproc
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
+        :target: https://github.com/diffpy/diffpy.labpdfproc/pulls
 
-.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.labpdfproc
+.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.labpdfproc
         :target: https://pypi.org/project/diffpy.labpdfproc/
 
 .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.labpdfproc
@@ -48,17 +49,19 @@ which is the most common geometry for lab PDF measurements.
 
 The theory is described in the following paper:
 
-An ad hoc Absorption Correction for Reliable
-Pair-Distribution Functions from Low Energy x-ray Sources,
-Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink,
-Wendy L. Queen and Simon J. L. Billinge, in preparation.
+        Chen, Y., Schertenleib, T., Yang, A., Schouwink, P., Queen, W. L., and Billinge, S. J. L.,
+        *Absorption Correction for Reliable Pair Distribution Functions from Low Energy X-ray Sources*.
+        Crystal Growth & Design, 2026, 26 (3), 1036–1047.
+        https://doi.org/10.1021/acs.cgd.5c00551
+
 
 The related experimental data acquisition protocols are described in the following paper:
 
-Protocols for Obtaining Reliable PDFs from Laboratory
-x-ray Sources Using PDFgetX3,
-Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin,
-Wendy L. Queen and Simon J. L. Billinge, in preparation.
+        Schertenleib, T., Schmuckler, D., Chen, Y., Jin, G. B., Queen, W. L., and Billinge, S. J. L. (2025).
+        *Testing Protocols for Obtaining Reliable Pair Distribution Functions from Laboratory X-Ray Sources Using PDFgetX3*.
+        Chem. Methods, 2500001.
+        https://doi.org/10.1002/cmtd.202500001
+
 
 For more information about the diffpy.labpdfproc library, please consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_.
 
@@ -67,7 +70,10 @@ Citation
 
 If you use diffpy.labpdfproc in a scientific publication, we would like you to cite this package as
 
-        diffpy.labpdfproc Package, https://github.com/diffpy/diffpy.labpdfproc
+        Chen, Y., Schertenleib, T., Yang, A., Schouwink, P., Queen, W. L., and Billinge, S. J. L.,
+        *Absorption Correction for Reliable Pair Distribution Functions from Low Energy X-ray Sources*.
+        Crystal Growth & Design, 2026, 26 (3), 1036–1047.
+        https://doi.org/10.1021/acs.cgd.5c00551
 
 Installation
 ------------
@@ -86,10 +92,6 @@ The following creates and activates a new environment named ``diffpy.labpdfproc_
         conda create -n diffpy.labpdfproc_env diffpy.labpdfproc
         conda activate diffpy.labpdfproc_env
 
-To confirm that the installation was successful, type ::
-
-        python -c "import diffpy.labpdfproc; print(diffpy.labpdfproc.__version__)"
-
 The output should print the latest version displayed on the badges above.
 
 If the above does not work, you can use ``pip`` to download and install the latest release from
@@ -104,26 +106,18 @@ and run the following ::
 
         pip install .
 
-Example
--------
+This package also provides command-line utilities. To check the software has been installed correctly, type ::
 
-Navigate to the directory that contains 1D diffraction patterns that you would like to process.
-Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command ::
+        labpdfproc --version
 
-        labpdfproc <muD> <path/to/inputfile.txt>
+You can also type the following command to verify the installation. ::
 
-Here replace <muD> with the value of muD for your sample
-and <path/to/inputfile.txt> with the path and filename of your input file.
-For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory
-and it has a muD of 2.5 then the command would be ::
-
-        labpdfproc 2.5 zro2_mo.xy
+        python -c "import diffpy.labpdfproc; print(diffpy.labpdfproc.__version__)"
 
-Please type ::
 
-        labpdfproc --help
+To view the basic usage and available commands, type ::
 
-for more information on the available options.
+        labpdfproc -h
 
 Getting Started
 ---------------
@@ -133,9 +127,7 @@ You may consult our `online documentation <https://diffpy.github.io/diffpy.labpd
 Support and Contribute
 ----------------------
 
-`Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.labpdfproc. Please join the diffpy.labpdfproc users community by joining the Google group. The diffpy.labpdfproc project welcomes your expertise and enthusiasm!
-
-If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
+If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_.
 
 Feel free to fork the project and contribute. To install diffpy.labpdfproc
 in a development mode, with its sources being directly used by Python
@@ -158,9 +150,14 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Contact
 -------
 
-For more information on diffpy.labpdfproc please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sb2896@columbia.edu.
+For more information on diffpy.labpdfproc please visit the project `web-page <https://diffpy.github.io/>`_ or email the maintainers ``Simon Billinge(sbillinge@ucsb.edu)``.
+
+Acknowledgements
+----------------
+
+``diffpy.labpdfproc`` is built and maintained with `scikit-package <https://scikit-package.github.io/scikit-package/>`_.

diffpy_labpdfproc-0.3.0rc0/cookiecutter.json

@@ -0,0 +1,20 @@
+{
+  "author_names": "Yucong Chen, Till Schertenleib, Caden Myers, Simon Billinge",
+  "author_emails": "yc4372@columbia.edu, ts@chem.ku.dk, cjm2304@columbia.edu, sbillinge@ucsb.edu",
+  "maintainer_names": "Simon Billinge",
+  "maintainer_emails": "sbillinge@ucsb.edu",
+  "maintainer_github_usernames": "sbillinge",
+  "contributors": "Yucong Chen, Till Schertenleib, Caden Myers, Billinge Group members",
+  "license_holders": "The Trustees of Columbia University in the City of New York",
+  "project_name": "diffpy.labpdfproc",
+  "github_username_or_orgname": "diffpy",
+  "github_repo_name": "diffpy.labpdfproc",
+  "conda_pypi_package_dist_name": "diffpy.labpdfproc",
+  "package_dir_name": "diffpy.labpdfproc",
+  "project_short_description": "Tools for processing x-ray powder diffraction data from laboratory sources.",
+  "project_keywords": "powder XRD, absorption correction, PDF, diffpy",
+  "minimum_supported_python_version": "3.12",
+  "maximum_supported_python_version": "3.14",
+  "project_needs_c_code_compiled": "No",
+  "project_has_gui_tests": "No"
+}

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/pyproject.toml

@@ -6,15 +6,18 @@ build-backend = "setuptools.build_meta"
 name = "diffpy.labpdfproc"
 dynamic=['version', 'dependencies']
 authors = [
-  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+  {name='Yucong Chen', email='yc4372@columbia.edu'},
+  {name='Till Schertenleib', email='ts@chem.ku.dk'},
+  {name='Caden Myers', email='cjm2304@columbia.edu'},
+  {name='Simon Billinge', email='sbillinge@ucsb.edu'},
 ]
 maintainers = [
-  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+  {name='Simon Billinge', email='sbillinge@ucsb.edu'},
 ]
 description = "Tools for processing x-ray powder diffraction data from laboratory sources."
-keywords = ['powder xrd', 'absorption correction', 'pdf', 'diffpy']
+keywords = ['powder XRD', 'absorption correction', 'PDF', 'diffpy']
 readme = "README.rst"
-requires-python = ">=3.11, <3.14"
+requires-python = ">=3.12, <3.15"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',
@@ -25,9 +28,9 @@ classifiers = [
         'Operating System :: Microsoft :: Windows',
         'Operating System :: POSIX',
         'Operating System :: Unix',
-        'Programming Language :: Python :: 3.11',
         'Programming Language :: Python :: 3.12',
         'Programming Language :: Python :: 3.13',
+        'Programming Language :: Python :: 3.14',
         'Topic :: Scientific/Engineering :: Physics',
         'Topic :: Scientific/Engineering :: Chemistry',
 ]
@@ -51,11 +54,24 @@ include = ["*"]  # package names should match these glob patterns (["*"] by defa
 exclude = ["diffpy.labpdfproc.tests*"]  # exclude packages matching these glob patterns (empty by default)
 namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 
+[tool.setuptools.package-data]
+"diffpy.labpdfproc" = ["data/*"]
+
 [tool.setuptools.dynamic]
 dependencies = {file = ["requirements/pip.txt"]}
 
+[tool.codespell]
+exclude-file = ".codespell/ignore_lines.txt"
+ignore-words = ".codespell/ignore_words.txt"
+skip = "*.cif,*.dat"
+
+[tool.docformatter]
+recursive = true
+wrap-summaries = 72
+wrap-descriptions = 72
+
 [tool.black]
-line-length = 115
+line-length = 79
 include = '\.pyi?$'
 exclude = '''
 /(

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/requirements/conda.txt

@@ -2,3 +2,4 @@ numpy
 diffpy.utils
 pandas
 scipy
+wxpython

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/requirements/docs.txt

@@ -1,4 +1,5 @@
 sphinx
 sphinx_rtd_theme
+sphinx-copybutton
 doctr
-m2r
+m2r2

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/requirements/pip.txt

@@ -2,3 +2,4 @@ numpy
 diffpy.utils
 pandas
 scipy
+gooey

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/src/diffpy/__init__.py

@@ -1,10 +1,14 @@
 #!/usr/bin/env python
 ##############################################################################
 #
-# (c) 2024 The Trustees of Columbia University in the City of New York.
+# (c) 2024-2025, The Trustees of Columbia University in the City of New York.
 # All rights reserved.
 #
-# File coded by: Billinge Group members and community contributors.
+# (c) 2026-present, diffpy.labpdfproc developers and contributors.
+# All rights reserved.
+#
+# File coded by: Yucong Chen, Till Schertenleib, Caden Myers,
+# Billinge Group members.
 #
 # See GitHub contributions for a more detailed list of contributors.
 # https://github.com/diffpy/diffpy.labpdfproc/graphs/contributors
@@ -12,12 +16,3 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-
-"""Blank namespace package for module diffpy."""
-
-
-from pkgutil import extend_path
-
-__path__ = extend_path(__path__, __name__)
-
-# End of file

{diffpy_labpdfproc-0.2.0rc0 → diffpy_labpdfproc-0.3.0rc0}/src/diffpy/labpdfproc/__init__.py

@@ -1,10 +1,14 @@
 #!/usr/bin/env python
 ##############################################################################
 #
-# (c) 2024 The Trustees of Columbia University in the City of New York.
+# (c) 2024-2025, The Trustees of Columbia University in the City of New York.
 # All rights reserved.
 #
-# File coded by: Billinge Group members and community contributors.
+# (c) 2026-present, diffpy.labpdfproc developers and contributors.
+# All rights reserved.
+#
+# File coded by: Yucong Chen, Till Schertenleib, Caden Myers,
+# Billinge Group members.
 #
 # See GitHub contributions for a more detailed list of contributors.
 # https://github.com/diffpy/diffpy.labpdfproc/graphs/contributors
@@ -12,8 +16,8 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-
-"""Tools for processing x-ray powder diffraction data from laboratory sources."""
+"""Tools for processing x-ray powder diffraction data from laboratory
+sources."""
 
 # package version
 from diffpy.labpdfproc.version import __version__