irradiapy.config module

Module for configuration variables.

irradiapy.config.ENCODING = 'utf-8'

Encoding for text files.

Type:

str

irradiapy.config.EXCLUDED_ITEMS = []

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.NEWLINE = '\n'

newline character for text files used by writers.

Type:

str

irradiapy.config.clear_debris_database()

Clear the configured global MD debris database.

Return type:

None

irradiapy.config.clear_srim_dir()

Clear the configured path to the TRIM.exe directory.

Return type:

None

irradiapy.config.get_debris_database()

Return the configured global MD debris database.

Return type:

DebrisDatabase

irradiapy.config.get_srim_dir()

Return the path to the TRIM.exe directory.

Returns:

Path to the TRIM.exe directory (parent folder).

Return type:

Path

irradiapy.config.set_debris_database(path, electronic_interactions, target, lattice, interatomic_potentials=None, doi=None, contributors=None)

Configure the global MD debris database.

Parameters:

• path (str | Path) – Database root path.

• electronic_interactions (str) – Electronic interactions metadata required for selected datasets.

• target (dict[str, float]) – Target stoichiometry metadata required for selected datasets.

• lattice (str) – Lattice type metadata required for selected datasets.

• interatomic_potentials (list[set[str]] | None) – Accepted interatomic potential metadata sets.

• doi (set[str] | None) – Accepted DOI metadata values.

• contributors (list[set[str]] | None) – Accepted contributor metadata sets.

Returns:

Configured debris database.

Return type:

DebrisDatabase

Note

Recoil is not a database-level filter because it is unknown when using SPECTRA-PKA.

irradiapy.config.set_srim_dir(path)

Set the path to the TRIM.exe directory.

Parameters:

path (str | Path) – Path to the TRIM.exe directory (parent folder).

Return type:

None

irradiapy.config.use_style(latex=False)

Set the style for matplotlib plots.

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

Parameters:

latex (bool) – If True, use LaTeX for text rendering in plots (slower). I might require other software to be installed on your system.

Return type:

None