scine_puffin.utilities.program_helper¶

Classes

`Cp2kHelper`(manager, structure, calculation)
`ProgramHelper`(arg, *kwargs)	A common interface for all helper classes for specific Scine calculators

class scine_puffin.utilities.program_helper.Cp2kHelper(manager: db.Manager, structure: db.Structure, calculation: db.Calculation)[source]¶

calculation_postprocessing(calculation: db.Calculation, old_structure: db.Structure, new_structure: db.Structure | None = None) → None[source]¶

Write additional information into the database after the calculation in a job. This function has to be implemented by every subclass. This function must not throw exceptions.

Parameters:

calculationdb.Calculation (Scine::Database::Calculation): The calculation that triggered the execution of the job.
old_structuredb.Structure (Scine::Database::Structure): The structure which was calculated
new_structuredb.Structure (Scine::Database::Structure): An optional resulting structure from the Calculation (e.g. optimized structure)

calculation_preprocessing(calculator: utils.core.Calculator, calculation_settings: utils.ValueCollection) → None[source]¶

Makes the necessary preparations before the calculation in a job. This function has to be implemented by every subclass.

Parameters:

calculatorutils.core.calculator Scine::Core::Calculator): The calculator to work on/with.
calculation_settingsutils.ValueCollection (Scine::Utils::ValueCollection): The settings of the calculation in the database.

cutoff_handling(structure: db.Structure, settings: utils.ValueCollection)[source]¶

cutoffs_from_properties(structure: db.Structure) → Tuple[float, float] | Tuple[None, None][source]¶

extract_cutoff_optimization_settings(settings: utils.ValueCollection) → None[source]¶

classmethod get_correct_helper(program: str, manager: db.Manager, structure: db.Structure, calculation: db.Calculation) → ProgramHelper | None¶

Returns the correct ProgramHelper Child class for the given program name or None if no suitable helper exists.

Parameters:

programstr: The name of the program, not case-sensitive.
managerdb.Manager (Scine::Database::Manager): The manager of the database.
structuredb.Structure (Scine::Database::Structure): The structure to be calculated, necessary for init of child.
calculationdb.Calculation (Scine::Database::Calculation): The calculation that is carried out in the current job.

make_new_cutoff_properties(calculation: db.Calculation, structure: db.Structure, cutoff: float, rel_cutoff: float) → None[source]¶

optimize_cutoffs(system: utils.core.Calculator, settings: utils.ValueCollection) → None[source]¶

static program() → str[source]¶: Must be implemented by every subclass. Returns the name of the program the helper is written for.

structure_has_cutoff_properties(structure: db.Structure) → bool[source]¶

class scine_puffin.utilities.program_helper.ProgramHelper(*arg, **kwargs)[source]¶

A common interface for all helper classes for specific Scine calculators

abstract calculation_postprocessing(calculation: db.Calculation, old_structure: db.Structure, new_structure: db.Structure | None = None) → None[source]¶

Write additional information into the database after the calculation in a job. This function has to be implemented by every subclass. This function must not throw exceptions.

Parameters:

calculationdb.Calculation (Scine::Database::Calculation): The calculation that triggered the execution of the job.
old_structuredb.Structure (Scine::Database::Structure): The structure which was calculated
new_structuredb.Structure (Scine::Database::Structure): An optional resulting structure from the Calculation (e.g. optimized structure)

abstract calculation_preprocessing(calculator: utils.core.Calculator, calculation_settings: utils.ValueCollection) → None[source]¶

Makes the necessary preparations before the calculation in a job. This function has to be implemented by every subclass.

Parameters:

calculatorutils.core.calculator Scine::Core::Calculator): The calculator to work on/with.
calculation_settingsutils.ValueCollection (Scine::Utils::ValueCollection): The settings of the calculation in the database.

classmethod get_correct_helper(program: str, manager: db.Manager, structure: db.Structure, calculation: db.Calculation) → ProgramHelper | None[source]¶

Returns the correct ProgramHelper Child class for the given program name or None if no suitable helper exists.

Parameters:

programstr: The name of the program, not case-sensitive.
managerdb.Manager (Scine::Database::Manager): The manager of the database.
structuredb.Structure (Scine::Database::Structure): The structure to be calculated, necessary for init of child.
calculationdb.Calculation (Scine::Database::Calculation): The calculation that is carried out in the current job.

abstract static program() → str[source]¶: Must be implemented by every subclass. Returns the name of the program the helper is written for.