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Welcome to the ElasTool wiki!
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.
- 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.
- 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
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Clone the Repository:
git clone https://sourceforge.net/projects/elastool/
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Navigate to the Directory:
cd elastool
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Install Dependencies: Ensure you have
pip
installed and use the following command to install required packages:pip install -r requirements.txt
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Install ElasTool:
python setup.py install
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
An example command to run ElasTool:
elastool -i example_input.json -o results/
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
}
ElasTool is an open-source project, and contributions are welcome. To contribute:
- Fork the repository on GitHub.
- Create a new branch with your feature or bug fix.
- Submit a pull request with a detailed description of your changes.
- Zhong-Li Liu
- Chinedu Ekuma (cekuma1@gmail.com)
ElasTool is licensed under the GNU GPL version 3. For more details, see the LICENSE file.
For support and queries, please contact the authors via email or through the project's SourceForge page.
- SourceForge Project: ElasTool
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.