autostore.write#

Write to database.

Module Contents#

Functions#

calculation

Write CalculationRow to database.

geometry

Write GeometryRow to database.

energy

Write energy value to database.

stationary_point

Write stationary point to database.

API#

autostore.write.calculation(*, calc_row: autostore.models.CalculationRow, db: autostore.database.Database) → None#

Write CalculationRow to database.

Parameters:

  • calc_row – CalculationRow object.

  • db – Database connection manager.

autostore.write.geometry(*, geo_row: autostore.models.GeometryRow, db: autostore.database.Database) → None#

Write GeometryRow to database.

Parameters:

  • res – qcio Results object

  • db – Database connection manager.

autostore.write.energy(value: float, *, calc_row: autostore.models.CalculationRow, geo_row: autostore.models.GeometryRow, db: autostore.database.Database) → autostore.models.EnergyRow#

Write energy value to database.

Parameters:

  • value – Energy result.

  • calc_row – Associated CalculationRow object.

  • geo_row – Associated GeometryRow object.

  • db – Database connection manager.

Returns:

EnergyRow – EnergyRow entry with linked GeometryRow and CalculationRow models.

autostore.write.stationary_point(order: int, ene_row: autostore.models.EnergyRow | None = None, *, calc_row: autostore.models.CalculationRow, geo_row: autostore.models.GeometryRow, db: autostore.database.Database) → autostore.models.StationaryPointRow#

Write stationary point to database.

Parameters:

  • order – Order of the stationary point (e.g., minimum = 0, transition = 1)

  • ene_row – Associated EnergyRow object.

  • calc_row – Associated CalculationRow object.

  • geo_row – Associated GeometryRow object.

  • db – Database connection manager.

Returns:

StationaryPointRow – StationaryPointRow entry with linked GeometryRow and CalculationRow models.