diffpy.utils 3.4.2

Shared utilities for diffpy packages

diffpy.utils

diffpy.utils Package

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.

Citation

If you use diffpy.utils in a scientific publication, we would like you to cite this package as

diffpy.utils Package, https://github.com/diffpy/diffpy.utils

Documentation

Documentation may be found at, https://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_env

conda create -n diffpy.utils_env python=3
conda activate diffpy.utils_env

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_env environment type

pip install diffpy.utils

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 .

Support and Contribute

Diffpy user group is the discussion forum for general questions and discussions about the use of diffpy.utils. Please join the diffpy.utils users community by joining the Google group. The diffpy.utils 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.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 .

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 contribuing, please read our Code of Conduct.

Contact

For more information on diffpy.utils please visit the project web-page or email Prof. Simon Billinge at [e-mail].