Workflows¶
This section is organized by the task to complete. Each page starts with a small runnable example, then explains common variants, output shapes, and information boundaries.
Everyday operations¶
| Task | Page | Use it for |
|---|---|---|
| Parse files | Parse files | Single files, globs, mixed inputs, and parse options |
| Read results | Read calculation results | Energies, thermochemistry, vibrations, orbitals, populations, and NMR |
| Build summaries | Batch summaries | DataFrames, CSV/JSON output, and parallel processing |
| Filter and select | Filter and select | Normal, optimized, transition-state, and custom conditions |
| Convert and export | Convert and export | XYZ, SDF, Gaussian/ORCA input, and writing files |
| Recover structures | Structure recovery | Coordinate topology, dative bonds, and TS candidates |
| CLI recipes | CLI task recipes | Reproducible shell command chains |
| Diagnose issues | Troubleshooting | Paths, formats, fields, conversion, and native libraries |
Complete task tutorials¶
When a task combines several operations, open the complete task tutorials. Each tutorial starts from input files and finishes with a selection, summary, or export workflow that can be adapted to a real project.
Choose a starting page¶
- Reading one file: start with Parse files.
- Already have a batch: read calculation results, batch summaries, or filter and select.
- Writing a new file: use Convert and export, then check the target format reference.
- Tuning logging, parallelism, or topology recovery: see the configuration reference.