CRYSTALClear 0.2.18

A Python framework for the CRYSTAL quantum-chemistry code: it reads what a calculation writes and plots the properties it returns.

Documentation

Installation

Public releases are distributed through PyPI. In an environment of its own:

conda create --name crystalclear python=3.12 && conda activate crystalclear
pip install CRYSTALClear

pymatgen, numpy, mendeleev and ase are installed with it if not already present.

What it does

• Band structures and densities of states
• Elastic properties: Young and shear moduli, linear compressibility, Poisson ratio
• Harmonic and anharmonic IR and Raman spectra
• Electron densities and topological analysis of their Laplacian
• Transport properties
• Extraction of information from CRYSTAL .out files

The documentation describes each of these in turn.

Usage

To use any of the features of the package, first build a CRYSTAL object through the crystal_io module. Three classes are available, for different uses:

1. Crystal_output: extracts information, and builds the objects to plot, from any .out file of the CRYSTAL package.
2. Properties_output: builds the objects to plot any of the quantities stored in the .DAT and .f25 files written by the PROPERTIES module.
3. External_unit: builds the objects to plot any of the quantities stored in the .DAT and .f25 files written by CRYSTAL.

from CRYSTALClear.crystal_io import class
# Crystal_output
data = class(file).function(*args, **kwargs)
# Properties_output and External_unit
data = class().function(file)

Once the object is built, the desired plot is drawn with the functions of the plot module:

import CRYSTALClear.plot as CCplt
CCplt.function(data, *args, **kwargs)

Each function returns one (or a list of) matplotlib objects, which can be modified as any other plot made with the library.

Contributing

Contributions are what make the open source community such an amazing place to be, learn, inspire, and create. Any contributions you make are greatly appreciated.

1. Fork the project
2. Create your feature branch (git checkout -b feature/AmazingFeature)
3. Commit your changes (git commit -m 'Add some AmazingFeature')
4. Push to the branch (git push origin feature/AmazingFeature)
5. Open a pull request

License

Distributed under the MIT License. See LICENSE.txt.

Acknowledgements

Forked from CRYSTALpytools. CRYSTALLine, the desktop program for CRYSTAL structures, is built on it.

Contact

• Website: https://www.crystal.unito.it
• Email: crystalunito@gmail.com
• Instagram: @crystaldevs