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pymatlib

Pymatlib is a Python library designed to simulate and analyze material properties. It provides tools for modeling alloys, interpolating material properties, and more.

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Table of Contents

Installation

To install pymatlib, you can use pip. It is recommended to install it in a virtual environment:

pip install -e .

This command installs the package in editable mode, allowing you to make changes without needing to reinstall.

Installation Requirements

  • Python version: >= 3.10
  • Required packages:

Installation Steps

  1. Clone the repository:
git clone https://i10git.cs.fau.de/rahil.doshi/pymatlib.git
cd pymatlib
  1. Install the package:
pip install -e .

This installs pymatlib in editable mode for development.

Usage

Here are some examples of how to use the library:

Example 1: Creating an Alloy

from pymatlib.core.alloy import Alloy

alloy = Alloy(
  elements=['Fe', 'Cr'], 
  composition=[0.7, 0.3], 
  temperature_solidus=1700.0, 
  temperature_liquidus=1800.0)
print(alloy)
# Output: Alloy(Fe: 70%, Cr: 30%, solidus: 1700.0 K, liquidus: 1800.0 K)

Example 2: Interpolating Material Properties

from pymatlib.core.interpolators import interpolate_property

T = 1400.0
temp_array = [1300.0, 1400.0, 1500.0]
prop_array = [100.0, 200.0, 300.0]

result = interpolate_property(T, temp_array, prop_array)
print(result)
# Output: 200.0

Features

  • Material Modeling: Define alloys and their properties with ease. Supports various material properties including density, thermal conductivity, and heat capacity.
  • Interpolation: Interpolate material properties across temperature ranges. Provides functions for interpolation of properties based on temperature.
  • Symbolic Calculations: Utilize symbolic math with tools like sympy. Includes data structures for managing assignments and symbolic variables.
  • Extensibility: Add new material properties and interpolators as needed.

Classes

Alloy

A dataclass for alloys, with properties like:

  • elements
  • composition
  • temperature_solidus
  • temperature_liquidus

Assignment

A dataclass representing an assignment operation with:

  • lhs: Left-hand side (symbolic variable).
  • rhs: Right-hand side (expression or tuple).
  • lhs_type: Type of the left-hand side.

MaterialProperty

A dataclass representing a material property that can be evaluated as a function of a symbolic variable (e.g., temperature) and includes symbolic assignments.

Contributing

Contributions are welcome! Please follow these steps:

  1. Fork the repository.
  2. Create a new branch:
git checkout -b feature/your-feature
  1. Make your changes and commit:
git commit -m "Add new feature"
  1. Push to the branch:
git push origin feature/your-feature
  1. Open a pull request.

License

This project is licensed under the GNU General Public License v3 (GPLv3). See the LICENSE file for details.

Contact

For inquiries or issues: