diffpy.pdfgui 3.1.0rc6

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

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 diffpy.pdfgui
conda activate diffpy.pdfgui_env

To confirm that the installation was successful, type

python -c "import diffpy.pdfgui; print(diffpy.pdfgui.__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 Python Package Index. To install using pip into your diffpy.pdfgui_env environment, type

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 .

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].