Geo Io Engine Utility

Read and write geometry structures through ASE-backed helpers.

This module provides thin, engine-agnostic wrappers around ase.io.read and ase.io.write. It focuses on simple path handling and output-directory creation while leaving format parsing/serialization to ASE.

Usage context

• Common I/O layer: Shared by generators and structure-transformer utilities.
• Format interoperability: Supports any structure format recognized by ASE.
• File safety: Ensures parent directories exist before writing outputs.

Function: read_structure

Read a structure file using ASE.

Parameters:

Name	Type	Description	Default
path	str | Path	Input structure file path.	required
format	Optional[str]	Explicit ASE format override. None lets ASE infer the format.	None
index	int | str	Structure index selection forwarded to ase.io.read.	0

Returns:

Type	Description
Atoms	Parsed ASE Atoms object.

Examples:

atoms = read_structure("slab.xyz")

Function: write_structure

Write an ASE structure file in any ASE-supported format.

Parameters:

Name	Type	Description	Default
atoms	Atoms	Structure object to serialize.	required
path	str | Path	Output file path.	required
format	Optional[str]	Explicit ASE format override. None lets ASE infer from filename.	None
comment	Optional[str]	Optional comment string forwarded to ASE writers that support it.	None

Returns:

Type	Description
Path	Normalized output path written to disk.

Examples:

out = write_structure(atoms, "outputs/model.xyz", comment="generated")