irradiapy 0.1.0

This Python package is aimed towards the simulation and analysis of irradiation damage with multiple tools.

Irradiapy

This Python package is aimed towards the simulation and analysis of irradiation damage with multiple tools.

This initial version works and is ready for production, but the code is under revision to improve usability, readability and efficiency. You can find an example under the examples folder. More examples will be provided with the next version, as well as a documentation page.

srimpy

This subpackage runs SRIM from Python with some tweaks for automation . All SRIM outputs are saved into a SQLite database for easy use.

Please note that:

• You must obtain SRIM and make it work on own before using this functionality. SRIM is not included here.
• SRIM was designed to be run with a GUI. I managed to handled it the best way I could. A SRIM window will open in every run, but it will be minimised.
• I think this can adapted to run in Linux with Wine, but I do not have a Linux system. Someone could help with this.

With this subpackage, you get the list of PKAs produced by ions, and then you can place molecular dynamics collisional cascades debris accordinly, as described in [to be published]. You can find the database we used in [to be published] in CascadesDefectsDB repository.

lammpspy

I am also working on a Python workflow that uses the corresponding LAMMPS API to generate databases of molecular dynamcis cascades "easily". This is in development and will be publish later.