diffpy.utils 3.4.0

Shared utilities for diffpy packages.

diffpy.utils

General purpose shared utilities for the diffpy libraries.

The diffpy.utils package provides functions for extracting array data from variously formatted text files and wx GUI utilities used by the PDFgui program. The package also includes an interpolation function based on the Whittaker-Shannon formula that can be used to resample a PDF or other profile function over a new grid.

For more information about the diffpy.utils library, see the users manual at http://diffpy.github.io/diffpy.utils.

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-utils

conda create -n diffpy-utils python=3
conda activate diffpy-utils

Then, to fully install diffpy.utils in our active environment, run

conda install diffpy.utils

Another option is to use pip to download and install the latest release from Python Package Index. To install using pip into your diffpy-utils environment, we will also have to install dependencies

pip install numpy
pip install diffpy.utils

For those planning to use functions in the diffpy.utils.wx module, you will also need to install wxPython. Both of the following lines will install this package.

conda install wxPython
pip install wxPython

If you prefer to install from sources, after installing the dependencies, obtain the source archive from GitHub. Once installed, cd into your diffpy.utils directory and run the following

pip install .

To check the installation integrity, if the following passes all checks, you are good!

pip install pytest
python -m diffpy.utils.tests.run

DEVELOPMENT

diffpy.utils is an open-source software developed as a part of the DiffPy-CMI complex modeling initiative at the Brookhaven National Laboratory. The diffpy.utils sources are hosted at https://github.com/diffpy/diffpy.utils.

Feel free to fork the project and contribute. To install diffpy.utils 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 .

Note that this is only supported for setuptools version 62.0 and above.

CONTACTS

For more information on diffpy.utils please visit the project web-page

http://www.diffpy.org/

or email Prof. Simon Billinge at [e-mail].