2026-05-02 Initial development campaign#
Goal of v1#
Produce a SEAMM plug-in that lets a flowchart run xTB single-point energies, geometry optimizations, and vibrational frequencies (with the thermochemistry table that xTB prints alongside a Hessian run), for molecular systems, with optional implicit solvation, using xTB’s GFN0/GFN1/GFN2/GFN-FF methods. The plug-in installs xTB automatically via conda (seamm-xtb environment from conda-forge), integrates with the SEAMM property database, and fails gracefully on periodic input.
It is not intended to be production-grade or to expose every xTB option; subsequent releases will add MD, metadynamics, reaction-path, mode-following, and electronic-property workflows.
Contents:
- xtb_step v1 – Scope Document
- Goal of v1
- Why this is not redundant with the existing DFTB+ xTB driver
- Naming and Packaging
- Architecture
- Methods
- Tasks and CLI mapping
- Solvation
- Periodic Systems
- Installation
- Input / Output Strategy
- Properties Seed
- Out of Scope for v1
- Open Items to Verify at Implementation Time
- Skeleton Issues to Fix Before First Useful Build
- References
- xtb_step Phase A – File Drop Notes
- xtb_step Phase B – File Drop Notes
- xtb_step Phase C – xTBParameters Fix Drop – File Drop Notes
- xtb_step Phase D – File Drop Notes
- xtb_step Phase E – File Drop Notes
- xtb_step Phase F – File Drop Notes
- xtb_step Phase G – File Drop Notes
- xtb_step Phase H – File Drop Notes
- xtb_step Phase I – File Drop Notes
- xtb_step Installer Drop – File Drop Notes