OpenQP Documentation

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

The manual covers the OQP Studio desktop application, installation, input files, Python usage, build options, capabilities, examples, keyword references, and workflows including HF/DFT, MP2, coupled cluster (native CCSD/CCSD(T) and the external CCpy library from Python), TDHF/TDDFT, SF-TDDFT, MRSF-TDDFT, PCM/ddX, SOC, NACME, EKT, Hessians, optimization, molecular symmetry, 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

Development is maintained in the Open Quantum Platform group's GitLab project. Use GitLab branches and merge requests for new documentation changes; its mkdocs build --strict pipeline must pass before merging.

GitHub remains the public mirror and hosts the published manual. Updates to GitHub main automatically create a GitLab synchronization merge request when needed. That request is merged only after GitLab CI succeeds. Conflicts remain visible for manual resolution. Updates from GitLab to GitHub are made on demand, after checking that main is suitable for public release. Automatic outbound mirroring stays disabled; private branches and archived pull-request refs must not be published. The existing GitHub Pages workflow publishes the manual when GitHub main is updated.

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.