Metadata-Version: 2.1
Name: MixtureMetrics
Version: 1.0.1
Summary: MixtureMetrics: A Comprehensive Package to Develop Additive Numerical Features to Describe Complex Materials for Machine Learning Modeling
Home-page: https://github.com/bakhras/MixtureDescriptors-I
Author: Rahel Mahini
Author-email: Rahil.Ashtarimahini@ndsu.edu
License:  GPL-3.0
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3) 
Classifier: Programming Language :: Python :: 3.6
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENCE
Requires-Dist: numpy
Requires-Dist: pandas


# 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

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:

     ```bash
     pip install .
     ```

## Usage

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


```python
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  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.


