OpenQP Documentation

This repository contains the user manual for OpenQP, the Open Quantum Platform.

The manual covers installation, input files, Python usage, build options, capabilities, examples, keyword references, and workflows including HF/DFT, MP2, TDHF/TDDFT, SF-TDDFT, MRSF-TDDFT, PCM/ddX, SOC, NACME, EKT, Hessians, optimization, and spectroscopy-related properties.

Manual site: https://open-quantum-platform.github.io/openqp-docs/

API guide: https://open-quantum-platform.github.io/openqp-docs/api/

Preview Locally

pip install -r docs/requirements.txt
mkdocs serve

Build

mkdocs build --strict

Maintenance

Keep keyword and API pages aligned with the OpenQP input schema, checker, and Python entry points:

• oqpdata.py
• input_checker.py
• single_point.py
• pyoqp.py
• openqp.py
• molecule.py
• oqp.h
• CMakeLists.txt
• pyproject.toml

When OpenQP changes input defaults, allowed values, workflow support, or Python runner behavior, update the matching page under docs/keywords, docs/workflows, docs/api, docs/python-scripting.md, or docs/build-options.md. Also update this README when a new workflow, keyword section, or maintenance source file becomes part of the documented surface.