Source code for atomistics.workflows.structure_optimization
from ase.atoms import Atoms
[docs]
def optimize_positions_and_volume(structure: Atoms) -> dict:
"""
Optimize the positions and volume of the given structure.
Parameters:
structure (Atoms): The structure to be optimized.
Returns:
dict: A dictionary containing the optimized structure.
"""
return {"optimize_positions_and_volume": structure}
[docs]
def optimize_volume(structure: Atoms) -> dict:
"""
Optimize the volume of the given structure.
Parameters:
structure (Atoms): The structure to be optimized.
Returns:
dict: A dictionary containing the optimized structure.
"""
return {"optimize_volume": structure}
[docs]
def optimize_cell(structure: Atoms) -> dict:
"""
Optimize the cell of the given structure.
Parameters:
structure (Atoms): The structure to be optimized.
Returns:
dict: A dictionary containing the optimized structure.
"""
return {"optimize_cell": structure}
[docs]
def optimize_positions(structure: Atoms) -> dict:
"""
Optimize the positions of the given structure.
Parameters:
structure (Atoms): The structure to be optimized.
Returns:
dict: A dictionary containing the optimized structure.
"""
return {"optimize_positions": structure}