diffpy.pdfgui 3.1.0

GUI for PDF simulation and structure refinement.

Graphical user interface program for structure refinements to atomic pair distribution function.

For users who do not have the expertise or necessity for command line analysis, PDFgui is a convenient and easy to use graphical front end for the PDFfit2 refinement program. It is capable of full-profile fitting of the atomic pair distribution function (PDF) derived from x-ray or neutron diffraction data and comes with built in graphical and structure visualization capabilities.

PDFgui is a friendly interface to the PDFfit2 refinement engine, with many powerful extensions. To get started, please open the manual from the help menu and follow the tutorial instructions. A detailed description is available in this paper.

For more information about diffpy.pdfgui, please consult our online documentation.

Citation

If you use diffpy.pdfgui in a scientific publication, we would like you to cite this package as

C L Farrow, P Juhas, 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, J. Phys.: Condens. Matter 19 (2007) 335219. doi:10.1088/0953-8984/19/33/335219

Installation

Windows, macOS (non-Arm64), Linux

The preferred method is to use Miniconda Python and install from the “conda-forge” channel of Conda packages.

Add the “conda-forge” channel by running the following command in a terminal:

conda config --add channels conda-forge

Create a new environment named diffpy.pdfgui_env and install diffpy.pdfgui:

conda create -n diffpy.pdfgui_env diffpy.pdfgui

Activate the environment:

conda activate diffpy.pdfgui_env

Confirm that the installation was successful:

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

macOS (Arm64)

Create a new conda environment diffpy.pdfgui_env:

conda config --add channels conda-forge
conda create -n diffpy.pdfgui_env python=3.13

Activate the environment:

conda activate diffpy.pdfgui_env

It is necessary to get versions of pdffit2 built for Mac from Python package index (Pypi). To install pdffit2 from Pypi using pip to download and install the latest version from Python Package Index:

conda install wxpython diffpy.utils matplotlib-base pycifrw
pip install diffpy.pdffit2

Now we want to install PDFgui from conda-forge:

conda install diffpy.pdfgui --no-deps

Build from source

For advanced users, obtain the source archive, and in the diffpy.pdffit2 directory, run

conda create -n diffpy.pdffit2_env python=3.13 \
        --file requirements/test.txt \
        --file requirements/conda.txt \
        --file requirements/build.txt

Activate the environment, build the package, and run unit tests by following commands sequentially:

conda activate diffpy.pdffit2_env
pip install . --no-deps
pytest

Getting Started

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

Support and Contribute

Diffpy user group is the discussion forum for general questions and discussions about the use of diffpy.pdfgui. Please join the diffpy.pdfgui users community by joining the Google group. The diffpy.pdfgui 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.pdfgui 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.pdfgui please visit the project web-page or email Prof. Simon Billinge at [e-mail].