scine_puffin.utilities.qm_mm_settings¶

Functions

`contains_mm`(model)
`is_qm_mm`(model)
`prepare_optional_settings`(structure, ...[, ...])

scine_puffin.utilities.qm_mm_settings.contains_mm(model: db.Model) → bool[source]¶

scine_puffin.utilities.qm_mm_settings.is_qm_mm(model: db.Model) → bool[source]¶

scine_puffin.utilities.qm_mm_settings.prepare_optional_settings(structure: db.Structure, calculation: db.Calculation, settings_manager: SettingsManager, properties: db.Collection, skip_qm_atoms: bool = False) → None[source]¶