molecular_qm_orca

ORCA capabilities for molecular quantum mechanics within the Simstack framework.

Layout

nodes/ — orca node (single-point and geometry optimization)
models/ — OrcaQMInput (ORCA-specific; dispersion is a sibling of functional)
lib/ — input writer, output parser, result builders
testing/ — manual/integration scripts
tests/ — tests that do not require a committed uv.lock

Installed packages (simstack, molecular_qm_models) are registered via simstack.modules entry points. After uv sync:

uv run create_model_table
uv run create_node_table

Standalone in this repo, create_*_table --dir only accepts directories inside this repo:

uv sync
uv run create_model_table --dir molecular_qm_orca
uv run create_node_table --dir molecular_qm_orca

Parent projects (for example jia-project) should depend on this package from git, not as a submodule:

molecular_qm_orca = { git = "https://github.com/simstack/molecular_qm_orca.git" }