Command Line Interface#

apax.cli.apax_app.docs()[source]#: Opens the documentation website in your browser.

apax.cli.apax_app.eval(train_config_path: ~pathlib.Path = <typer.models.ArgumentInfo object>, n_data: int = <typer.models.OptionInfo object>)[source]#: Starts performing the evaluation of the test dataset with parameters provided by a configuration file.

apax.cli.apax_app.md(train_config_path: ~pathlib.Path = <typer.models.ArgumentInfo object>, md_config_path: ~pathlib.Path = <typer.models.ArgumentInfo object>, log_level: str = <typer.models.OptionInfo object>)[source]#: Starts performing a molecular dynamics simulation (currently only NHC thermostat) with parameters provided by a configuration file.

apax.cli.apax_app.schema()[source]#: Generating JSON schemata for autocompletion of train/md inputs in VSCode.

apax.cli.apax_app.template_md_config()[source]#: Creates a training input template in the current working directory.

apax.cli.apax_app.template_train_config(full: bool = <typer.models.OptionInfo object>)[source]#: Creates a training input template in the current working directory.

apax.cli.apax_app.train(train_config_path: ~pathlib.Path = <typer.models.ArgumentInfo object>, log_level: str = <typer.models.OptionInfo object>)[source]#: Starts the training of a model with parameters provided by a configuration file.

apax.cli.apax_app.validate_md_config(config_path: ~pathlib.Path = <typer.models.ArgumentInfo object>)[source]#

Validates a molecular dynamics configuration file.

Parameters:: config_path (Path to the molecular dynamics configuration file.) –

apax.cli.apax_app.validate_train_config(config_path: ~pathlib.Path = <typer.models.ArgumentInfo object>)[source]#

Validates a training configuration file.

Parameters:: config_path (Path to the training configuration file.) –

apax.cli.apax_app.version_callback(value: bool) → None[source]#: Get the installed apax version.

apax.cli.apax_app.visualize_model(config_path: ~pathlib.Path = <typer.models.ArgumentInfo object>)[source]#

Visualize a model based on a configuration file. A CO molecule is taken as sample input (influences number of atoms, number of species is set to 10).

Parameters:: config_path (Path to the training configuration file.) –