diffpy.pdffit2 1.6.0

Citation

If you use diffpy.pdffit2 in a scientific publication, we would like you to cite the following paper:

C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals (https://stacks.iop.org/0953-8984/19/335219), J. Phys.: Condens. Matter, 19, 335219 (2007)

Installation

diffpy.pdffit2 supports Python 3.12, 3.13, and 3.14.

conda config --add channels conda-forge

conda create -n diffpy.pdffit2_env diffpy.pdffit2
conda activate diffpy.pdffit2_env

python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)"

conda create -n diffpy.pdffit2_env python=3.13

conda activate diffpy.pdffit2_env

pip install diffpy.pdffit2

pip install .

python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)"

Getting Started

You may consult our online documentation for tutorials and API references.

Support and Contribute

PDFfit2 is not developed anymore and is only maintained due to its status of a sole computational engine for PDFgui. We don’t expect any major developments to the code beyond simple bug fixes and compatibility features. The source code to PDFfit2 is available in a git repository at https://github.com/diffpy/diffpy.pdffit2.

For an actively developed codes for PDF simulations see the DiffPy-CMI framework at http://www.diffpy.org.

Diffpy user group is the discussion forum for general questions and discussions about the use of diffpy.pdffit2. Please join the diffpy.pdffit2 users community by joining the Google group. The diffpy.pdffit2 project welcomes your expertise and enthusiasm!

If you see a bug or want to request a feature, please report it as an issue and/or submit a fix as a PR. You can also post it to the Diffpy user group.

Feel free to fork the project and contribute. To install diffpy.pdffit2 in a development mode, with its sources being directly used by Python rather than copied to a package directory, use the following in the root directory

pip install -e .

To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit hooks.

1. Install pre-commit in your working environment by running conda install pre-commit.

2. Initialize pre-commit (one time only) pre-commit install.

Thereafter your code will be linted by black and isort and checked against flake8 before you can commit. If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before trying to commit again.

Improvements and fixes are always appreciated.

Before contributing, please read our Code of Conduct.

Contact

For more information on diffpy.pdffit2 please visit the project web-page or email Simon Billinge at sb2896@columbia.edu.

Acknowledgements

diffpy.pdffit2 is built and maintained with scikit-package.