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MixtureMetrics: Mixture Descriptors Calculator

This Python project calculates an additive scheme for mixture descriptors of multi-component materials. The algorithm processes input from two .csv files and computes various mixture descriptors.

Overview

The algorithm requires two input files:

  1. Descriptors File: Contains individual descriptors for each component.
  2. Mole Fraction File: Contains mole fraction values for each component in each mixture. The main function, mixture_descriptors_to_csv, processes these inputs and generates 12 CSV files, each corresponding to a different mixture descriptor metric.

Getting Started

Prerequisites

Ensure you have Python 3.x installed. You will also need pip to install the package.

Installation

You can install the package in two different ways depending on whether you want to install from the local directory or directly from PyPI:

Option 1: Install from Local Directory

  1. Download the Package:

    • Clone the repository or download the ZIP file from GitHub.
    • Extract the contents of the ZIP file.

  2. Install the Package:

    • Open a command-line interface (CLI).
    • Navigate to the directory containing the extracted package files.
    • Run the following command to install the package:
    pip install .

Option 2: Install from PyPI If you prefer to install the package directly from PyPI, you can use the following command. Make sure to replace 1.0.1 with the desired version number if needed:

pip install MixtureMetrics

Usage

After installing the package, you can use it in your Python code. Here’s a basic example of how to use the main function:

from MixtureMetrics import mixture_descriptors_to_csv

# Define file paths
descriptors_file_path = 'path/to/descriptors.csv'
mole_fraction_file_path = 'path/to/mole_fraction.csv'
output_directory = 'path/to/output_directory'  # if output path string is empty or None and not provided,it defaults to use the current working directory and if the provided folder is not existed it creates a folder in the given path or in 1.1.5 working directory

# Call the function
mixture_descriptors_to_csv(descriptors_file_path, mole_fraction_file_path, output_directory)

Arguments

descriptors_file_path: Path to the .csv file containing individual descriptors for each component. mole_fraction_file_path: Path to the .csv file containing mole fraction values for each component in each mixture. output_directory: Directory where the 12 output .csv files will be saved. Output The code computes and saves 12 different mixture descriptors, each in its own .csv file within the specified output directory.

Contributing

Contributions are welcome! Please open an issue or submit a pull request if you have suggestions or improvements.

License

This project is licensed under the GNU General Public License - see the LICENSE file for details.