Graphical user interface program for structure refinements to the atomic pair distribution function.
For users who do not have the expertise or necessity for command line analysis, AI-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.
AI-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 legacy PDFgui tutorials and API details, consult the upstream documentation.
AI-PDFgui preserves the diffpy.pdfgui Python import namespace, project data
formats, and the legacy pdfgui, pdfgui-analyze, and pdfgui-model
commands. New installations also provide matching ai-pdfgui aliases.
If you use AI-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
AI-PDFgui is not currently published as an AI-PDFgui package on PyPI or
conda-forge. Install its runtime dependencies with Conda, then install the
checked-out repository with pip so the new aliases and analysis/modeling
features come from this source tree:
git clone https://github.com/D-sudoasd/diffpy.pdfgui.git cd diffpy.pdfgui conda create -n ai-pdfgui python=3.13 conda activate ai-pdfgui conda install -c conda-forge --file requirements/conda.txt python -m pip install . --no-deps
The final command installs the AI-PDFgui distribution while preserving the
diffpy.pdfgui Python import namespace. Verify both the new GUI alias and the
legacy-compatible command:
ai-pdfgui --version pdfgui --version python -c "import diffpy.pdfgui; print(diffpy.pdfgui.__version__)"
The existing diffpy.pdfgui releases on PyPI and conda-forge are the legacy
upstream distribution. Installing them does not install the ai-pdfgui,
ai-pdfgui-analyze, or ai-pdfgui-model aliases and does not provide the
AI-assisted analysis or unified modeling features in this repository.
On macOS Arm64, install diffpy.pdffit2 from PyPI if a compatible conda-forge
build is unavailable, then install this repository as shown above:
conda install -c conda-forge wxpython diffpy.utils matplotlib-base pycifrw python -m pip install diffpy.pdffit2 python -m pip install . --no-deps
For SrReal, SrFit, DiffPy-CMI, and diffpy.morph integration, use the supplied environment and then install this repository:
conda env create -f environment-modeling.yml conda activate ai-pdfgui-modeling python -m pip install . --no-deps
From the diffpy.pdfgui repository directory, add the actual test
requirements file and run the suite:
conda install -c conda-forge --file requirements/tests.txt python -m pytest
You may consult the upstream documentation for legacy PDFgui tutorials and API references.
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 AI-PDFgui in 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.
- Install pre-commit in your working environment by running
conda install pre-commit. - 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.
For more information on diffpy.pdfgui please visit the project web-page or email the maintainers Simon Billinge(sbillinge@ucsb.edu).
diffpy.pdfgui is built and maintained with scikit-package.