Resize

Version: 0.0.1

Author: J. Schaarschmidt

Description

This script applies a specified strain to a crystal structure from a trajectory file and saves the strained structure's details.

Inputs

• relax.pwo (str): Path to the relax.pwo file containing the optimized structure.
• Input trajectory file (str): Path to the input trajectory file containing the optimized structure.

Outputs

• Strained structure: Saved in a file (e.g., structure_strain.traj).
• Output YAML file: Contains details of the operation (e.g., output_dict.yml).

Dependencies

• ASE
• PyYAML