# {py:mod}`airsspy.jf.ml_runners`

```{py:module} airsspy.jf.ml_runners
```

```{autodoc2-docstring} airsspy.jf.ml_runners
:allowtitles:
```

## Module Contents

### Classes

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`AirssMlSinglePointRunner <airsspy.jf.ml_runners.AirssMlSinglePointRunner>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlSinglePointRunner
    :summary:
    ```
* - {py:obj}`AirssMlRelaxRunner <airsspy.jf.ml_runners.AirssMlRelaxRunner>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlRelaxRunner
    :summary:
    ```
* - {py:obj}`TorchSimRunner <airsspy.jf.ml_runners.TorchSimRunner>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.TorchSimRunner
    :summary:
    ```
````

### Functions

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`compose_ml_task_doc <airsspy.jf.ml_runners.compose_ml_task_doc>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.compose_ml_task_doc
    :summary:
    ```
* - {py:obj}`has_torchsim <airsspy.jf.ml_runners.has_torchsim>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.has_torchsim
    :summary:
    ```
````

### Data

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`logger <airsspy.jf.ml_runners.logger>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.logger
    :summary:
    ```
* - {py:obj}`EV_PER_ANG3_TO_GPA <airsspy.jf.ml_runners.EV_PER_ANG3_TO_GPA>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.EV_PER_ANG3_TO_GPA
    :summary:
    ```
* - {py:obj}`StructureInput <airsspy.jf.ml_runners.StructureInput>`
  - ```{autodoc2-docstring} airsspy.jf.ml_runners.StructureInput
    :summary:
    ```
````

### API

````{py:data} logger
:canonical: airsspy.jf.ml_runners.logger
:value: >
   'getLogger(...)'

```{autodoc2-docstring} airsspy.jf.ml_runners.logger
```

````

````{py:data} EV_PER_ANG3_TO_GPA
:canonical: airsspy.jf.ml_runners.EV_PER_ANG3_TO_GPA
:value: >
   160.21766208

```{autodoc2-docstring} airsspy.jf.ml_runners.EV_PER_ANG3_TO_GPA
```

````

````{py:data} StructureInput
:canonical: airsspy.jf.ml_runners.StructureInput
:value: >
   None

```{autodoc2-docstring} airsspy.jf.ml_runners.StructureInput
```

````

`````{py:class} AirssMlSinglePointRunner(calculator_spec: str, calculator_kwargs: typing.Optional[dict] = None)
:canonical: airsspy.jf.ml_runners.AirssMlSinglePointRunner

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlSinglePointRunner
```

```{rubric} Initialization
```

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlSinglePointRunner.__init__
```

````{py:method} clean_failed(struct_name: str) -> None
:canonical: airsspy.jf.ml_runners.AirssMlSinglePointRunner.clean_failed

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlSinglePointRunner.clean_failed
```

````

````{py:method} run(struct_name: str, structure_input: airsspy.jf.ml_runners.StructureInput) -> int
:canonical: airsspy.jf.ml_runners.AirssMlSinglePointRunner.run

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlSinglePointRunner.run
```

````

`````

`````{py:class} AirssMlRelaxRunner(calculator_spec: str, calculator_kwargs: typing.Optional[dict] = None, optimizer: str = 'FIRE', fmax: float = 0.05, max_steps: int = 500, pressure: float = 0.0)
:canonical: airsspy.jf.ml_runners.AirssMlRelaxRunner

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlRelaxRunner
```

```{rubric} Initialization
```

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlRelaxRunner.__init__
```

````{py:method} clean_failed(struct_name: str) -> None
:canonical: airsspy.jf.ml_runners.AirssMlRelaxRunner.clean_failed

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlRelaxRunner.clean_failed
```

````

````{py:method} run(struct_name: str, structure_input: airsspy.jf.ml_runners.StructureInput) -> int
:canonical: airsspy.jf.ml_runners.AirssMlRelaxRunner.run

```{autodoc2-docstring} airsspy.jf.ml_runners.AirssMlRelaxRunner.run
```

````

`````

````{py:function} compose_ml_task_doc(struct_name: str, calculator_spec: str = '') -> dict
:canonical: airsspy.jf.ml_runners.compose_ml_task_doc

```{autodoc2-docstring} airsspy.jf.ml_runners.compose_ml_task_doc
```
````

````{py:function} has_torchsim() -> bool
:canonical: airsspy.jf.ml_runners.has_torchsim

```{autodoc2-docstring} airsspy.jf.ml_runners.has_torchsim
```
````

`````{py:class} TorchSimRunner(model_spec: str, *, device: typing.Optional[str] = None)
:canonical: airsspy.jf.ml_runners.TorchSimRunner

```{autodoc2-docstring} airsspy.jf.ml_runners.TorchSimRunner
```

```{rubric} Initialization
```

```{autodoc2-docstring} airsspy.jf.ml_runners.TorchSimRunner.__init__
```

````{py:method} relax_batch(struct_names: list[str], structures: list[airsspy.jf.ml_runners.StructureInput], *, max_steps: int = 300, force_tol: float = 0.05, optimizer: str = 'fire', cell_filter: str = 'frechet', convergence_mode: str = 'force_stress', scalar_pressure: float = 0.0) -> dict[str, int]
:canonical: airsspy.jf.ml_runners.TorchSimRunner.relax_batch

```{autodoc2-docstring} airsspy.jf.ml_runners.TorchSimRunner.relax_batch
```

````

````{py:method} static_batch(struct_names: list[str], structures: list[airsspy.jf.ml_runners.StructureInput]) -> dict[str, int]
:canonical: airsspy.jf.ml_runners.TorchSimRunner.static_batch

```{autodoc2-docstring} airsspy.jf.ml_runners.TorchSimRunner.static_batch
```

````

`````