Graphical user interface program for structure refinements to atomic pair distribution function.
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 the doc/Farrow-jpcm-2007.pdf paper.
PDFgui requires Python 3.8+ or 2.7 and several third-party libraries that are used by PDFgui and its components.
- setuptools - tools for installing Python packages
- wxpython - graphical user interface toolkit for Python
- numpy - library for scientific computing with Python
- matplotlib - Python 2D plotting library
- diffpy.pdffit2 - computational engine for PDFgui, https://github.com/diffpy/diffpy.pdffit2
- diffpy.structure - simple storage and manipulation of atomic structures, https://github.com/diffpy/diffpy.structure
- diffpy.utils - shared helper utilities for wx GUI, https://github.com/diffpy/diffpy.utils
We recommend to use Anaconda Python which allows to conveniently install PDFgui and all its software dependencies with a single command.
Please note that the Python3 PDFgui will read .ddp3 files. It is also possible for it to read .ddp files that were saved by the Python2 PDFgui but it will sometimes fail to read these. We are working on a solution that will be available in a future version.
diffpy.pdfgui Package, https://github.com/diffpy/diffpy.pdfgui
The preferred method is to use Miniconda Python and install from the "conda-forge" channel of Conda packages.
To add "conda-forge" to the conda channels, run the following in a terminal.
conda config --add channels conda-forge
We want to install our packages in a suitable conda environment.
The following creates and activates a new environment named diffpy.pdfgui_env
conda create -n diffpy.pdfgui_env python=3 conda activate diffpy.pdfgui_env
Then, to fully install diffpy.pdfgui in our active environment, run
conda install diffpy.pdfgui
Another option is to use pip to download and install the latest release from
Python Package Index.
To install using pip into your diffpy.pdfgui_env environment, we will also have to install dependencies
pip install -r https://raw.githubusercontent.com/diffpy/diffpy.pdfgui/main/requirements/run.txt
and then install the package
pip install diffpy.pdfgui
If you prefer to install from sources, after installing the dependencies, obtain the source archive from
GitHub. Once installed, cd into your diffpy.pdfgui directory
and run the following
pip install .
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.
- 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 contribuing, please read our Code of Conduct.
For more information on diffpy.pdfgui please visit the project web-page or email Prof. Simon Billinge at sb2896@columbia.edu.