hikari-toolkit 0.3.2

A high-level tool for manipulating crystallographic files

hikari

hikari is a simple Python3.9+ package intended for manipulating and running scripts on basic crystallographic files: .hkl, .fcf, .cif, and to some extent .res and .lst.

The following section contains a brief explanation of how to install and use hikari. For a full description please see the documentation.

Getting started

Hikari is registered in PyPI under the name hikari-toolkit. In order to start working with the package, install it using:

$ pip install hikari-toolkit

Since it runs on Python 3.9+ and requires specific versions of some popular packages such as numpy, you might be interested in using hikari in a virtual environment. On Linux, it can be created using virtualenvwrapper:

$ mkvirtualenv -p /usr/bin/python3.9 hikari-venv

After running python from this virtual environment, the package should be available in the namespace via import hikari.

Usage

For the sake of usage, hikari is essentially divided into a few sub-modules, including dataframes, symmetry, utility, and scripts. Dataframes contain objects responsible for basic manipulation of files, for example, the hikari.dataframes.CifFrame is responsible for reading, modifying and writing the Crystal Information Files. Scripts, on the other hand, contain ready to use sets of dataframe instructions and aim to solve certain problems, like reformatting the file or evaluating data completeness in an experiment. In the majority of cases, you will be most likely more interested in the latter.

Contributing

Interested in contributing? Check out the contributing guidelines. Please note that this project is released with a Code of Conduct. By contributing to this project, you agree to abide by its terms.

License

hikari was created by Daniel Tchoń. It is licensed under the terms of the MIT license.

Credits

This software is made by Daniel Tchoń, and distributed under an MIT license. It is in constant development and all tips, suggestions, or contributions are welcome and can be sent here. If you have utilised hikari in academic work, please consider citing this article.

Dr hab. Anna Makal and prof. dr hab. Krzysztof Woźniak are acknowledged for helpful discussions about crystallography behind the subject. Dr Jarosław Kalinowski and mgr inż. Damian Tchoń are acknowledged for insightful tips on project structure and code optimisation.

picometer was created with the help of cookiecutter and the py-pkgs-cookiecutter template. It is published with the help of poetry, Python Semantic Versioning, and Gitmoji.