manage_crystal

A tool to convert crystal files (atoms coordinates + unit cell) into common files and extract some useful info

Installation:

pip install manage_crystal

Usage:

• to get default info about the crystal:

$ manage_crystal.py inputfilename.inputformat [options]`

• to convert to another format:

$ manage_crystal.py inputfilename.inputformat [options] -o outputfilename.outputformat

or

$ manage_crystal.py inputfilename.inputformat [options] -o outputformat

• to get help and explore the functionalities:

$ manage_crystal.py --help

• to convert files inside a python script:

from manage_crystal.utils import parse_and_write
parse_and_write(inputfile, outputfile)

Tips:

• you may want to use -silent to suppress default verbose output: several options "skip -silent" so that you can print just that information on the screen (e.g., -printatoms -silent prints on the screen just the atom types on one line). This make easy to use bash loops for lists of structures.

Development

Install manage_crystal in editable mode, and enable automatic code formatting for every commit:

git clone https://github.com/danieleongari/manage_crystal.git
cd manage_crystal
pip install -e .\[pre-commit\]
pre-commit install