Bindings: Python

Note: PyO3 May not build correctly on MacOS. See Issue #143

First, the Python bindings require the following Python3 modules to be installed:

• setuptools_rust
• testresources
• And the Rust compiler, rustc, must be available on your system PATH.
• On Windows machines, you may need to install the Visual Studio C++ development tools.

Running: python3 -m pip install .

Will compile RustBCA as a library, construct the Python bindings, and build a python module, libRustBCA.pybca, that can be immediately imported into any Python script:

import numpy as np
import matplotlib.pyplot as plt
from libRustBCA.pybca import simple_bca_py, simple_bca_list_py

...
particles_out = simple_bca_py(x, y, z, ux, uy, uz, E, Z1, M1, Ec1, Es1, Z2, M2, Ec2, Es2, n2, Eb2)

Parameters for Simple BCA (Py and C)

• x, y, z: starting position in angstroms (Recommended: 0, 0, 0)
• ux, uy, uz: initial direction
• E: energy in eV
• Z1: atomic number of incident ion
• M1: atomic mass of incident ion (amu)
• Ec1: cutoff energy of incident ion (eV)
• Es1: surface binding energy of incident ion (eV)
• Z2: atomic number of material
• M2: atomic mass of material (amu)
• Ec2: cutoff energy of material (eV)
• Es2: surface binding energy of material (eV)
• n2: number density of material (1/angstrom^3)
• Eb2: bulk binding energy of material (eV)

Output format

The output of simple_bca_list_py is a list of output particles with the following parameters:

[[Z, m (amu), E (eV) x (Angstrom), y (Angstrom), z (Angstrom), ux, uy, uz], ...]

Note that this includes implanted particles (with E = 0), reflected particles, and sputtered particles.