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A high-level tool for manipulating crystallographic files

Project description

hikari

hikari is a simple Python3.6+ package for manipulating basic crystallographic files: mainly .hkl, but also .res, .cif and, by extension, .fcf.

The following section contains brief explanation of how to install and use hikari. For 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, simply install it using:

$ pip install hikari-toolkit

Since it runs on python version 3.6 or newer and requires specific versions of some popular packages such as numpy, you might be interested in using hikari in a virtual environment, which might be created using:

$ mkvirtualenv -p /usr/bin/python3.6 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 essencially divided into a few sub-modules, including dataframes, symmetry, utility, and scripts. Dataframes contain object 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 hands, contain ready to use sets of dataframe instructions and aim to solve a complete problem, like reformatting the file or evaluating data completeness in certain experiment. In the majority of cases, you should be more interested in the latter.

Author

This software is made by Daniel Tchoń, dtchon@chem.uw.edu.pl, and distributed under MIT license. 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.

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