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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

Project details


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Files for manage-crystal, version 0.2.0
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