ElasTensor

ElasTensor is a Python package designed to assist with the calculation of second and third-order elastic constants using density functional theory (DFT). It provides tools for generating deformed crystal structures and managing the workflow for elastic constant calculations.

Features

• Generate strain deformations for second and third-order elastic constant calculations
• Support for various crystal symmetries (triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal, cubic)
• Integration with VASP input/output formats
• Flexible structure manipulation and symmetry analysis
• Strain-energy and strain-stress calculation methods

Installation

Using pip

pip install elastensor

From source

git clone https://github.com/romerogroup/ElasTensor.git
cd ElasTensor
pip install -e .

Basic Usage

Initialize deformator with a structure file

from elastensor.deformator import Deformator


# Initialize deformator with a structure file
deformator = Deformator(
structure_file="POSCAR",
amplitude=0.05,
mode="strain-energy",
third_order=False
)

# Generate deformed structures
deformator.generate()

# Write deformed structures to VASP input files
deformator.write_structures(code_format="vasp")

License

This project is licensed under the MIT License. See the LICENSE file for details.

Contributing

Contributions are welcome! Please feel free to submit a Pull Request.

Authors

• Andres Mora (at00021@mix.wvu.edu)
• Logan Lang (lllang@mix.wvu.edu)

Issues and Support

For bug reports and feature requests, please use the GitHub issue tracker.