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

Currently, hikari is not registered in PyPI python package. In order to register hikari in your python3 namespace, firstly download or clone the repository and create new virtual environment.

$ mkvirtualenv -p /usr/bin/python3.6 hikari-venv

While inside your virtual environment and in the repository folder run:

$ pip install -r requirements.txt

to install the dependencies. After running python from the virtual environment, the hikari module should be available in the namespace via import hikari.

Usage

For the sake of usage, hikari can be essencially understood as divided into two sub-modules: dataframes 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.

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.