NanoparticleAtomCounter 0.1.0

Estimates atom counts in monometallic nanoparticles given radius and contact angle

Treating a supported nanoparticle as a spherical cap, NanoparticleAtomCounter rapidly estimates the number of Total, Surface, Perimeter, and Interfacial atoms (see below). Only two inputs are needed: the radius and contact angle, readily obtainable from Transmission Electron Microscopy (TEM) images.

Can be used on the web app or on a command line.

Requirements

• numpy>=1.20,<2.3

• pandas>=1.4

• streamlit>=1.4,<2

• openpyxl>=3.1.0

• xlrd>=2.0.1

For testing, these are also required

• pytest>=8,<9

• ase>=3.22.0,<3.25

• tqdm<=4.67.1

• joblib<=1.5.1

• ascii-colors

Installation

First create and activate a new environment:

mamba create --name env_name "python>=3.10,<3.15"
mamba activate env_name

To install the latest version:

pip install NanoparticleAtomCounter

Alternatively:

git clone [e-mail]:giolajide/nanoparticleatomcounter.git
cd nanoparticleatomcounter
pip install -e .

To also be able to run tests, install as:

pip install NanoparticleAtomCounter[test]

Usage

• To use on the web app, upload your input file and download the output

• To use on a command line:

  nanoparticle-atom-counter --input input.csv --output output.csv

Testing

If you have it installed with the tests, then please run the following test and let me know if there are any errors:

atom-count-test

Contact

Any problems or questions?

• Email me at [e-mail]

• Or raise an issue right here