Now
Make OpenQP easier to adopt
Polish examples, documentation, installation paths, citation guidance, and visible release notes.
Development Hub
OpenQP development, made legible.
Roadmaps, engineering tracks, validation status, release notes, and contributor entry points belong here.
Roadmap
Recommended public structure
Next
Expose the development pipeline
Publish feature tracks for SOC, EKT, analytic derivatives, QMMM, GPU work, and performance validation.
Later
Connect research and product support
Give collaborators, company partners, and lab members clear paths for contribution, support, and co-development.
Tracks
Development areas to keep updated
Excited-State Theory
- MRSF-TDDFT for ground and excited states
- Analytic gradients and nonadiabatic couplings
- Spin-orbit coupling roadmap
- EKT-MRSF ionization and electron affinity work
Production Engine
- HF and DFT ground-state workflows
- Geometry optimization, transition states, and conical intersections
- LibXC, DFT-D4, Molden, OpenMP, MPI, and BLAS/LAPACK integration
- Python-driven testing, examples, and reproducible references
Performance Track
- Integral routing and spherical-basis modernization
- Davidson and response-kernel performance
- GPU-oriented exchange-correlation and J/K exploration
- Benchmark-backed release validation