sanQCtuary / Active Space Studio

Active Space Studio is a full-stack MVP for multi-molecule active space workflows, volumetric dataset visualization, and Config Wizard integration.

Features

• Projects → Molecules → Conformers navigation
• XYZ + Cube uploads
• Volumetric dataset viewer (single + compare)
• Active Space selection with sanity checks
• Config Wizard integration for configuration-based proposals
• HTML report export

Run (dev)

Quick start (one command):

./scripts/dev.sh

Backend:

cd backend
python -m venv .venv
source .venv/bin/activate
pip install -e .
uvicorn app.main:app --reload --port 8000

Frontend:

cd frontend
npm install
npm run dev

Open http://localhost:5173.

Run (docker)

docker compose up

Tests

Backend:

cd backend
pytest

Assumptions

• Config Wizard expects orbital indices in the order of available orbital datasets, sorted by mo_index then label.
• Wizard defaults use conformer metadata for total_electrons/multiplicity when available; otherwise they are left unset.
• ORCA and PySCF import endpoints are present but return explicit 501 errors when required external tooling is missing.
• Dataset mesh colors are assigned by frontend in overlay mode; mesh colors for sign modes use backend defaults.
• Report export uses frontend canvas snapshots; multiple canvases are captured in DOM order.

Limitations

• No authentication or multi-user isolation.
• Cube parsing loads the full file into memory for this MVP.
• Compare camera sync is not implemented.