aiida_quantumespresso.utils.validation.trajectory
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Utilities for the validation of TrajectoryData content.
Module Contents#
Functions#
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Verify that the data of the given |
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Verify that the forces of the given TrajectoryData are converged with respect to given threshold. |
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Verify that the stress of the given TrajectoryData are converged with respect to given threshold. |
- aiida_quantumespresso.utils.validation.trajectory.verify_convergence_trajectory(trajectory: aiida.orm.TrajectoryData, index: int = -1, threshold_forces: float | None = None, threshold_stress: float | None = None, reference_pressure: float = 0, fixed_coords: List[List[bool]] | None = None) bool [source]#
Verify that the data of the given
TrajectoryData
is converged with respect to the given thresholds.Two are properties checked for convergence: forces and stress. If no threshold is specified for a property, the check is skipped. If all thresholds are successfully met, True is returned. If at least one of them fails, False is returned.
The stress is converged if the absolute difference of its corresponding pressure and the reference pressure is within the given threshold.
For calculations with fixed coordinates using the
fixed_coords
setting, the fixed coordinates can be provided. The forces that correspond to a fixed coordinate are ignored when comparing with the threshold.- Parameters:
trajectory – the TrajectoryData
index – the frame index of the trajectory data to check, default is -1 meaning the last frame
threshold_forces – the force threshold in Ry / bohr
threshold_stress – the stress threshold in kbar
reference_pressure – reference pressure in kbar
fixed_coords – list of fixed coordinates in the calculation for each site
- Returns:
True if all thresholds are valid, False otherwise
- Raises:
ValueError – if any of the arrays or indices don’t exist
- aiida_quantumespresso.utils.validation.trajectory.verify_convergence_forces(trajectory: aiida.orm.TrajectoryData, index: int = -1, threshold: float | None = None, fixed_coords: List[List[bool]] | None = None) bool [source]#
Verify that the forces of the given TrajectoryData are converged with respect to given threshold.
For calculations with fixed coordinates using the
fixed_coords
setting, the fixed coordinates can be provided. The forces that correspond to a fixed coordinate are ignored when comparing with the threshold.- Parameters:
trajectory – the TrajectoryData
index – the frame index of the trajectory data to check, default is -1 meaning the last frame
threshold – the force threshold in Ry / bohr
fixed_coords – list of fixed coordinates in the calculation for each site
- Returns:
True if threshold is valid, False otherwise
- Raises:
ValueError – if the forces array or given index does not exist
- aiida_quantumespresso.utils.validation.trajectory.verify_convergence_stress(trajectory: aiida.orm.TrajectoryData, index: int = -1, threshold: float | None = None, reference_pressure: float = 0) bool [source]#
Verify that the stress of the given TrajectoryData are converged with respect to given threshold.
The stress is converged if the absolute difference of its corresponding pressure and the reference pressure is within the given threshold.
- Parameters:
trajectory – the TrajectoryData
index – the frame index of the trajectory data to check, default is -1 meaning the last frame
threshold – the stress threshold in kbar
reference_pressure – reference pressure in kbar
- Returns:
True if threshold is valid, False otherwise
- Raises:
ValueError – if the stress array or given index does not exist