diff --git a/docs/tutorial/bigchem-algorithms.md b/docs/tutorial/bigchem-algorithms.md index 1056955..bca89cf 100644 --- a/docs/tutorial/bigchem-algorithms.md +++ b/docs/tutorial/bigchem-algorithms.md @@ -3,11 +3,16 @@ BigChem implements some of its own concurrent algorithms that leverage its horizontally scalable backend infrastructure. These include a parallel hessian algorithm and parallel frequency analysis algorithm. To use them submit a `hessian` calculation to ChemCloud using `bigchem` as the engine. See examples the `parallel_hessian.py` and `parallel_frequency_analysis.py` scripts in the [examples directory](https://github.com/mtzgroup/chemcloud-client/tree/main/examples). ## Hessian + +```python {!../examples/parallel_hessian.py!} +``` ## Frequency Analysis +```python {!../examples/parallel_frequency_analysis.py!} +``` Keywords for the BigChem algorithms: @@ -15,4 +20,4 @@ Keywords for the BigChem algorithms: | :------------ | :------ | :--------------------------------------------------------- | :------------ | | `dh` | `float` | Displacement for gradient geometries for finite difference | `5.0e-3` | | `temperature` | `float` | Temperature passed to the harmonic free energy module | `300.0` | -| `pressure` | `float` | Pressure passed to the harmonic free energy module | `1.0` | \ No newline at end of file +| `pressure` | `float` | Pressure passed to the harmonic free energy module | `1.0` |