AutoplexSettings

pydantic settings autoplex.settings.AutoplexSettings

Model describing the autoplex-related commands.

The following code has been taken and modified from materialsproject/atomate2 The code has been released under BSD 3-Clause License and the following copyright applies: atomate2 Copyright (c) 2015, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved.

Validators:

• load_default_settings » all fields

field CONFIG_FILE: str = '~/.autoplex.yaml'

File to load alternative defaults from.

field CASTEP_CMD: str = 'castep'

command to run castep.

field CASTEP_KEYWORDS: Path = PosixPath('/home/runner/micromamba/envs/autoplex_docs/lib/python3.10/site-packages/autoplex/misc/castep/castep_keywords.json')