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