Expand description
Input file templates
Functions§
- extract_
geometry_ 🔒from_ gjf - Extract geometry from Gaussian .gjf file
- extract_
geometry_ 🔒from_ log - Extract geometry from Gaussian .log file
- extract_
geometry_ 🔒from_ xyz - Extract geometry from XYZ file
- generate_
template 🔒 - Generate the template input file content
- generate_
template_ from_ file - Template generator for creating MECP input files from geometry files
- get_
default_ output_ path - Get default output filename based on input geometry file
- is_
supported_ format - Validate file extension
- prompt_
user - Interactive prompt for user input
- write_
template_ to_ file - Write template to file