libfp

libfp is a library for calculating crystalline fingerprints and measuring similarities of materials (e.g., crystals, clusters, and molecules). The library is written in C with a Python interface.

Installation

Prerequisites

Before installing libfp, ensure you have the following:

• Python header files (python-dev)
• C compiler (e.g., gcc, clang)
• NumPy
• OpenBLAS, LAPACK, or MKL

Installation Steps

You can install libfp using one of the following methods:

Option 1: Install from PyPI

To install the latest stable version from PyPI, simply run:

pip install libfp

Option 2: Install from source

1. Clone the repository:

   git clone https://github.com/Rutgers-ZRG/libfp.git
   cd libfp
   

2. Install using pip:

   pip install .
   

Usage

To use libfp in your Python project:

import libfp

# Your code here

Examples

Example Examples are found in examples directory.

Algorithm

The detailed algorithm of libfp is described in the following paper:

• "A fingerprint based metric for measuring similarities of crystalline structures", Li Zhu, Maximilian Amsler, Tobias Fuhrer, Bastian Schaefer, Somayeh Fareji, Alireza Ghasemi, Migle Grauzinyte, Chris Wolverton, and Stefan Goedecker J. Chem. Phys. 144, 034203 (2016)