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Examples and Test Cases

Notebooks displayed here are the testing examples used during the development of CRYSTALpytools. They are designed to be self-explanatory and can be used as (basic) tutorials. All the files are available in the examples/. directory of project’s GitHub repository.

Tutorials designed as workflows can be found in the Tutorials and Workflow section. Further details can be found in the API documentations.

Example Gallery

Input and Basis Set Generation

Basis Set: Advanced

Output Analysis

File / Class Conversion

Charge Density

Elastic Properties

Electronic Structure

Fermi Surface

Phonons

Relativistics (2c-SCF)

Spectra

Lattice Dynamics 1: Harmonic Approximation

Lattice Dynamics 2: Quasi-Harmonic Approximation

TOPOND

Thermoelectric Transport Properties