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API Documentation

OpenQP exposes several layers of programmatic access. Most users should start with the Python API because it covers both compact OpenQP scripts and direct Runner execution of existing input files.

API Layers

Layer Entry point Audience Stability
Command line openqp input.oqp Production runs, shell scripts, workflows Recommended
Legacy command line openqp input.inp Existing sectioned decks and legacy-only controls Stable
Python API oqp.openqp.OpenQP, oqp.pyoqp.Runner Scripts, notebooks, services, and automated workflows Recommended
Molecule data runner.mol Result extraction and advanced workflows Semi-stable
MRSF analysis and interoperability oqp.interop NTOs, attachment/detachment densities, cubes, QCSchema, FCIDUMP, and external comparisons Recommended
Input checker oqp.utils.input_checker.check_input_values Input builders, web forms, preflight validation Recommended
Convenience wrapper oqp.openqp.OPENQP Compact dotted-key Python inputs Experimental
C/Fortran handle include/oqp.h, oqp_handle_t OpenQP developers and native extensions Internal

The import package is oqp, even though the source tree contains a pyoqp directory and the installable distribution is named OpenQP.

  • Use Run OpenQP from Python for complete script-based calculation examples.
  • Use Python API for high-level OpenQP scripts, direct Runner execution, and the supported Python helper functions.
  • Use Results and Molecule Data to retrieve energies, gradients, orbitals, TDDFT arrays, SOC data, and serialized result dictionaries.
  • Use MRSF Analysis and Interoperability for post-run MRSF excited-state analysis, exports, and external-code comparisons.
  • Use Input Validation when building forms, agents, or custom front ends that need actionable diagnostics before launching OpenQP.
  • Use the Developer Guide when contributing new keywords, workflows, native kernels, data tags, or bindings.

Generated References

The manual pages above are the curated API guide. The older generated references remain useful for source browsing:

Generated references can expose internal modules that are not intended as stable user-facing APIs. Prefer the manual pages for supported scripting patterns.