Distance Printer, calculate the inter atomic distances. Part of xPDFsuite
If you use diffpy.distanceprinter in a scientific publication, we would like you to cite this package as
Xiaohao Yang, Pavol Juhas, Christopher L. Farrow and Simon J. L. Billinge, xPDFsuite: an end-to-end software solution for high throughput pair distribution function transformation, visualization and analysis, arXiv 1402.3163 (2025)
diffpy.distanceprinter is normally installed as part of the xpdfsuite software, so please refer to the
installation instructions detailed in the README.rst file of xpdfsuite here.
You can also install diffpy.distanceprinter independently for yourself.
Assuming you have a wheel file in the current working directory, in an active conda environment please type
pip install ./diffpy.distanceprinter-VERSION.whl
where you replace VERSION with the actual version you have so the command matches the filename of the wheel file you have.
The commands to create and activate the conda environment with name "distanceprinter-env" is
conda create -n distanceprinter-env python=3.13 conda activate distanceprinter-env
If you don't have conda installed, we recomment you install miniconda To install this software from a Python wheel distribution format execute
pip install ./diffpy.distanceprinter-VERSION.whl
If you are a developer, you can also install this package from sources. First, obtain the source archive
from GitHub.
Install the packages in ./requirements/conda.txt and ./requirements/tests.txt
using the --file` command:
conda activate distanceprinter-env conda install --file ./requirements/conda.txt conda install --file ./requirements/tests.txt pip install -e . # assuming you are in the top level directory of the package
After installing the dependencies, cd into your diffpy.distanceprinter directory
and run the following
pip install .
This package also provides command-line utilities. To check the software has been installed correctly, type
diffpy.distanceprinter --version
You can also type the following command to verify the installation.
python -c "import diffpy.distanceprinter; print(diffpy.distanceprinter.__version__)"
To view the basic usage and available commands, type
diffpy.distanceprinter -h
For more information on diffpy.distanceprinter please visit the project web-page or email Simon J.L. Billinge Group at sb2896@columbia.edu.
diffpy.distanceprinter is built and maintained with scikit-package.