atomistics.calculators.interface.TaskOutputEnum

atomistics.calculators.interface.TaskOutputEnum#

class atomistics.calculators.interface.TaskOutputEnum(*values)[source]#

Bases: Enum

Maps task names to their corresponding output key names.

Attributes

`energy`
`forces`
`stress`
`structure_with_optimized_cell`
`structure_with_optimized_positions`
`structure_with_optimized_positions_and_volume`
`structure_with_optimized_volume`
`volume_over_temperature`