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Input and output

Autogen is a library. Most “inputs” are Python scripts that call the APIs and then print terms to a file.

Output file

Many workflows print LaTeX-friendly output to a text file (commonly latex_output.txt).

  • The package does not require a specific output file name, but many scripts default to latex_output.txt.
  • The debug workflow defaults to latex_output.txt as well.

Printing terms

from autogen.library.print_terms import print_terms

print_terms(terms, 'latex_output.txt')

Debug workflow

python debug.py

This calls autogen.debug.run_debug() and writes to latex_output.txt by default.

Example scripts

You may see historical scripts named input.py under various folders (e.g. older experiments under backup/). Treat those as runnable examples rather than a single canonical input format.

Method specs and generated code layout

  • Method input specs live under method_inputs/<method>/ (for example, method_inputs/ccsd/ccsd_spec.py).
  • Generated code is written under generated_code/methods/<method>/ and includes __init__.py files so it can be imported as a package.
  • Slow integration test molecule fixtures live under tests/molecules/.

Next: see usage.md for example pipelines.