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Tools for manipulating crystal formats

Project description


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


git clone
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 $PATH.


  • to get default info about the crystal:
$ inputfilename.inputformat [options]`
  • to convert to another format:
$ inputfilename.inputformat [options] -o outputfilename.outputformat


$ inputfilename.inputformat [options] -o outputformat
  • to get help and explore the functionalities:
$ --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 -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.


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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