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Welcome to the ElasTool wiki!

Overview

ElasTool is a powerful software package designed for the calculation of elastic constants and mechanical properties at both zero and finite temperatures. Developed by Zhong-Li Liu and Chinedu Ekuma, ElasTool is tailored for researchers and engineers working in material science and solid-state physics.

Key Features

• Elastic Constants Calculation: Computes elastic constants for various materials.
• Finite-Temperature Properties: Evaluates mechanical properties at different temperatures.
• Comprehensive Visualization: Provides detailed plots and visualizations for analysis.
• Advanced Material Analysis: Utilizes machine learning and advanced computational methods to predict and analyze material properties.

Installation

Requirements

• Python 3.6 or higher
• Required Python libraries: numpy, scipy, matplotlib, pandas, seaborn, pymatgen, kaleido, plotly, spglib, ase, pyvista, selenium, catboost, matminer, scikit-learn, tensorflow, keras, bayesian-optimization, periodictable

Installation Steps

1. Clone the Repository:

   git clone https://sourceforge.net/projects/elastool/

2. Navigate to the Directory:

   cd elastool

3. Install Dependencies: Ensure you have pip installed and use the following command to install required packages:

   pip install -r requirements.txt

4. Install ElasTool:

   python setup.py install

Usage

Command Line Interface

ElasTool can be executed directly from the command line. Here's a basic example of how to use it:

elastool -i input_file -o output_directory

Example

An example command to run ElasTool:

elastool -i example_input.json -o results/

Input File

The input file should be in JSON format and contain the necessary parameters for the calculation. Here is a simple example of an input JSON file:

{
  "material": "Fe",
  "temperature_range": [300, 1500],
  "pressure": 0
}

Contributing

ElasTool is an open-source project, and contributions are welcome. To contribute:

1. Fork the repository on GitHub.
2. Create a new branch with your feature or bug fix.
3. Submit a pull request with a detailed description of your changes.

Authors

• Zhong-Li Liu
• Chinedu Ekuma ([email protected])

License

ElasTool is licensed under the GNU GPL version 3. For more details, see the LICENSE file.

Support

For support and queries, please contact the authors via email or through the project's SourceForge page.

References

• SourceForge Project: ElasTool

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This wiki page provides an overview of ElasTool, including installation instructions, usage examples, and contribution guidelines. For more detailed information, refer to the project's documentation and source code.