Configuration¶

NgpbConfig¶

NgpbConfig stores option values plus information about where the configuration came from. It supports two common entry points:

config = NgpbConfig.defaults()

config = NgpbConfig.from_prm("options.prm")

Updating Values¶

Use with_updates() to derive a modified configuration:

focused = config.with_updates(
    {
        "surface_type": 0,
        "surface_parameter": 1.4,
        "solver_options": "-i\\ cgs",
    }
)

Validation¶

validate() checks:

• Python value types
• constrained choices for known options
• compatibility with the built-in schema

Rendering a .prm through to_prm() validates automatically first.

Input File Resolution¶

Input-file options such as filename, radius_file, and charge_file are resolved in this order:

1. absolute path as provided
2. relative to the current working directory
3. relative to the source .prm file, when loaded with from_prm()

If radius_file or charge_file are omitted, ngpb4py stages packaged default database files instead.

Unknown Keys¶

Unknown .prm keys are preserved in data and rendered back out. This allows the wrapper to round-trip solver options that are not yet modeled explicitly in the built-in schema.