molecular_qm_orca
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Molecular QM ORCA

Version: v0.1.0

Author(s): Wolfgang Wenzel, Phillip Dullinger

SimStack ORCA quantum chemistry electronic structure geometry optimization

SimStack node and data models for preparing ORCA quantum-chemistry calculations, running single-point energy and geometry optimization calculations, and parsing their results. Requires a separately installed ORCA executable.

Source:
https://github.com/simstack/molecular_qm_orca

README.md

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

Host usage

Installed packages (simstack, molecular_qm_models) are registered via

simstack.modules entry points. After uv sync:

```bash

uv run create_model_table

uv run create_node_table

```

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

inside this repo:

```bash

uv sync

uv run create_model_table --dir molecular_qm_orca

uv run create_node_table --dir molecular_qm_orca

```

Install from git

Parent projects (for example jia-project) should depend on this package from

git, not as a submodule:

```toml

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

```