Tools for manipulating crystal formats
Project description
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
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