Task tutorials

These Markdown tutorials cover complete workflows without requiring a notebook.

• Summarize Gaussian, ORCA, and xTB

  Mixed calculation outputs → unified status and energy table

  Open tutorial

• Export energy and thermochemistry CSV

  Gaussian/ORCA results → analysis-ready CSV

  Open tutorial

• Select optimized results and transition states

  Optimization and frequency outputs → selected paths and summary

  Open tutorial

• Analyze a transition state

  Frequency output with a TS candidate → imaginary mode and endpoint candidates

  Open tutorial

• Export structures and next-step inputs

  Completed calculation outputs → XYZ, GJF, or ORCA input

  Open tutorial

Optional notebooks

Notebook output is generated by CI

Notebooks are runnable interactive versions of the tasks above. CI executes every code cell before the documentation build, and mkdocs-jupyter renders the saved results without manually maintained output cells.

• Gaussian parse and inspect
• Batch summary, filter, and select
• Transform and export
• Transition-state endpoint representations
• Complex substituent replacement

Adding a reader or writer is a developer task. See Plugin development.