Command Line Interface

apax.cli.apax_app.docs()

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>)

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>)

Starts performing a molecular dynamics simulation (currently only NHC thermostat) with parameters provided by a configuration file.

apax.cli.apax_app.schema()

Generating JSON schemata for autocompletion of train/md inputs in VSCode.

apax.cli.apax_app.template_md_config()

Creates a training input template in the current working directory.

apax.cli.apax_app.template_train_config(full: bool = <typer.models.OptionInfo object>)

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>)

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>)

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>)

Validates a training configuration file.

Parameters:

config_path (Path to the training configuration file.)

apax.cli.apax_app.version_callback(value: bool) → None

Get the installed apax version.

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

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.)