Tools for manipulating crystal formats
A tool to convert crystal files (atoms coordinates + unit cell) into common files and extract some useful info
git clone https://github.com/danieleongari/manage_crystal.git cd manage_crystal pip install .
If you prefer a local installation, use instead
pip install --user . and check that
$HOME/.local/bin is in your
- 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
$ 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)
- you may want to use
-silentto suppress default verbose output: several options "skip -silent" so that you can print just that information on the screen (e.g.,
-printatoms -silentprints on the screen just the atom types on one line). This make easy to use bash loops for lists of structures.
Install manage_crystal in editable mode, and enable automatic code formatting for every commit:
pip install -e .\[pre-commit\] pre-commit install
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