README.rst

DecomNano

DecomNano is a heterogeneity analysis of bimetallic nanoparticles using coordination numbers obtained from XAS analysis.

• Free software: MIT license
• Documentation: https://ameyanagi.github.io/DecomNano/index.html.

Requirements

DecomNano requires Mathematica for solving non-liner equations. Please install Mathematica or Wolfram Engine.n Other requirements for python can be installed by pip command.

pip install -r requirements.txt

Installation

Detailed instructions for installation are available in the installation documentation.

Installation from PyPI

(This method is not available yet. It will be available after the submission.)

pip install decomnano

Installation from source

pip install git+https://github.com/Ameyanagi/DecomNano

or clone the repository and install from local source.

git clone https://github.com/Ameyanagi/DecomNano
cd DecomNano
pip install .

Usage

Command Line Interface

Detailed instructions for usage are available in the usage documentation.

The decomnano package comes with a command line interface (CLI) that can be used to run the analysis. The configuration file can be found in the examples directory. Download the configuration file and run the following command.

decomnano -c sweep_example.toml -o sweep_results.csv

The results will be saved in the sweep_results.csv file.

Python API

Detailed instructions for usage are available in the API documentation. The decomanano package can be imported and used in python scripts.

Citation

If you use DecomNano in your research, please cite the following paper: to be submitted.