Molecular QM Psi4

Psi4 capabilities for molecular quantum mechanics within the Simstack framework.

Dual-use

• Host (simstack-model): not installable — no pyproject.toml. Flat tree for create_node_table / create_model_table (parent entrypoints + --dir).
• Container: installable — Dockerfile renames pyproject.docker → pyproject.toml and runs uv pip install .. Shared deps install from git.

Dependencies (image)

Installed from git during the Docker build (see pyproject.docker):

• molecular_qm_models (feature-psi4)
• molecular_qm_util
• simstack (fix-node-submission-logic)

The image also installs Psi4 (conda-forge) and PySCF (pip). Both calculators take the same QMInput model. Use psi4_calculator, pyscf_calculator, or qm_calculator with QMEngineInput to pick the engine. Workflow nodes such as compare_conformers, compute_energy, multistep_optimizer, relax_harmonic, and geometric_neb expose the same switch.

Local nested checkouts of those repos are not copied into the image.

Local Docker image

Build context must be this capability package so models/util/simstack are fetched from git rather than from whatever is checked out locally.

From this repository:

docker build \
  --build-arg UV_GIT_SHAS="$(python resolve_uv_git_shas.py pyproject.docker)" \
  --build-arg PACKAGE_VERSION=0.1.0 \
  -t molecular-qm-psi4:latest .

From a simstack-model checkout, pass the subdirectory as context (not .):

docker build \
  --build-arg UV_GIT_SHAS="$(python molecular_qm_psi4/resolve_uv_git_shas.py molecular_qm_psi4/pyproject.docker)" \
  --build-arg PACKAGE_VERSION=0.1.0 \
  -t molecular-qm-psi4:latest \
  -f molecular_qm_psi4/Dockerfile molecular_qm_psi4