irradiapy package

Subpackages

Submodules

irradiapy.config module

Module for configuration variables.

irradiapy.config.DIR_SRIM = PosixPath('SRIM-2013')

TRIM.exe directory (parent folder)

Type:: pathlib.Path

irradiapy.config.ENCODING = 'utf-8'

Encoding for text files.

Type:: str

irradiapy.config.EXCLUDED_ITEMS = ['xs', 'ys', 'zs']

List of atom fields to exclude from output in LAMMPS files.

Type:: list[str]

irradiapy.config.FLOAT_FORMAT = '%g'

Format for floats in output files.

Type:: str

irradiapy.config.INT_FORMAT = '%d'

Format for integers in output files.

Type:: str

irradiapy.config.use_style(latex=False)[source]

Set the style for matplotlib plots.

It uses the colour universal design (CUD) palette for colour-blind friendly plots.

Parameters:: latex (bool, optional (default=False)) – If True, use LaTeX for text rendering in plots (slower). I might require other software to be installed on your system.
Return type:: None

irradiapy.damagedb module

This module contains the DamageDB class.

class irradiapy.damagedb.DamageDB(dir_mddb, compute_tdam, mat_pka, mat_target, dpa_mode, tdam_mode, energy_tolerance=0.1, seed=0)[source]

Bases: object

Class used to reconstruct the damage produced by a PKA from a database of MD debris.

dir_mddb

Directory of the MD debris database.

Type:: Path

compute_tdam

Whether to apply Lindhard’s formula to the recoil energy. It should be True for MD simulations without electronic stopping.

Type:: bool

mat_pka

PKA material.

Type:: materials.Material

mat_target

Target material.

Type:: materials.Material

dpa_mode

Mode for dpa calculation.

Type:: materials.Material.DpaMode

tdam_mode

Mode for PKA to damage energy calculation.

Type:: materials.Material.TdamMode

energy_tolerance

Tolerance for energy decomposition. For example, if this value if 0.1, the PKA energy is 194 keV and the database contains an energy of 200 keV, then 194 will be in the range 200 +/- 20 keV, therefore a cascade of 200 keV will be used, instead of decomposing 194 keV into, for example, 100x1 + 50x1 + 20x2 + 3x1 + 1xFP (Frenkel pairs). This fixes biases towards smaller clusters (lower energies) and helps reducing cascade overlapping. Set to 0.0 to disable this feature.