Reference¶
This section is for precise lookup rather than sequential learning. Start with Quick Start or Workflows when you need an explanation of a concept.
| Look up | Entry | Contents |
|---|---|---|
| How to choose among related tools | Tool selection | Compare the roles and boundaries of MolOP, cclib, and pymatgen |
| Configuration defaults and global policies | Configuration | Logging, parallelism, structure recovery, and drawing |
| CLI parameters and chain rules | CLI command reference | Global options, parse options, operations, and writer arguments |
| Format capabilities | Format overview | Reader/writer status, scientific fields, and limits |
| One format in detail | Format reference | Format-specific reading, writing, and boundaries |
| A scientific field | Scientific field index | Find common fields by property |
| Python signatures and members | Python API | Core entry points, module APIs, and generated source reference |
| Conversion or serialization boundaries | Behavior and boundaries | Exact transforms, source evidence, and serialization |
How to use the reference¶
- Check the format overview and individual format pages for capability coverage.
- Use the Python API and its generated pages for names, signatures, and defaults.
- Prefer per-call arguments; change the global configuration only for a policy that should affect later calls.