gaussian_io

This is a Python library that provides for reading and editing Gaussian 16 input and output files.
It also provides error detection and 3D coordinates exportation.

Functions

• read_out: Read .out file
• read_in: Read and edit .gjf file
• write_xyz: Generate an XYZ format file from object coord attributes.
• write_in: Write mult-GaussianIn objects as links in a .gjf file.

Objects

• GaussianOut: Class for parsing an output file
• GaussianIn: Class for parsing an input file

Author

• Yu Che