mykit

Personal toolkit for manipulating input and output files of various electornic structure calculators for periodic systems.

Note: Under extensive refactoring. Limited functionality and faaaaaar from the objectives.

Requirements

• Python >= 3.5.6
• NumPy
• Spglib >= 1.12.0 for symmetry manipulation
• lxml
• fortranformat for reading in formatted fortran string

Objectives

This module has its emphasis on the input files generation and tutorial purpose, by which means

• The writing of daily-use input files is faster, by implemented easy-to-use classes for the inputs, equipped with many convenient factory methods.
• Generate all inputs for a tutorial calculation with one command-line, with tags explained within as comments (if possible)

• Conversion from input files of one atomic simulation program to those (or that) of another is nothing else than one-line command in terminal.

Install

Clone the repository to some local path, e.g. /path/to/mykit/. cd to /path/to/mykit/, install the package by

python setup.py install

Or if you have already installed the prerequisites, just add

export PYTHONPATH="/path/to/mykit/:$PYTHONPATH"

to your shell configuration.

To use scripts, you also need to add the following line in shell configuration

export PATH="/path/to/mykit/tools/:$PATH"

Afterwards, you may perform a quick test to check the installation

cd /path/to/mykit/test
bash run_unittest.sh

or simply run pytest at /path/to/mykit/

Usage

After installation, the jupyter notebooks in doc/examples may be checked for usage.

Acknowledgement

• Symmetry class is implemented based on python bindings of spglib by @atztogo
• Special kpoints are retrieved from Bilbao Crystallographic Server, explicitly by using the KVEC program. See Aroyo2014
• Version string controlled by using versioneer

Currently partially supported codes:

• VASP
• WIEN2k