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Fixed Python code formatting for BigChem Algorithms documentation.
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coltonbh committed Feb 24, 2024
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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:

| Keyword | Type | Description | Default Value |
| :------------ | :------ | :--------------------------------------------------------- | :------------ |
| `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` |
| `pressure` | `float` | Pressure passed to the harmonic free energy module | `1.0` |

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