Module io 

File I/O utilities for geometry and checkpoint files.

This module provides functions for reading and writing molecular geometries in various formats including XYZ, Gaussian input/output, and checkpoint files.

Functions

build_bagel_header

Builds a BAGEL input file header string.

build_gaussian_header

Builds a Gaussian input file header string (legacy interface).

build_gaussian_header_internal 🔒

Internal Gaussian header builder that doesn’t modify the method string.

build_gaussian_header_internal_with_chk 🔒

build_orca_header

Builds an ORCA input file header string with basename.

build_orca_header_internal 🔒

build_program_header

Builds a program-specific input file header string.

build_program_header_with_basename

Builds a program-specific input file header string with input basename for ORCA .gbw paths.

build_program_header_with_chk

Builds a program-specific input file header with custom checkpoint/GBW file support.

build_xtb_header

Builds an XTB input file header string.

clean_gaussian_keywords

Cleans Gaussian keywords by removing comments and extra whitespace.

clean_keywords

Cleans keywords by removing comments and extra whitespace (generic version).

modify_method_for_run_mode

Dynamically modifies a QM method string based on run mode and program.

write_xyz

Writes a molecular geometry to an XYZ file.