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# Copyright (c) 2025 Isacks-Co contributors
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from DBClasses import MDDefectCell, MDScreenResult, MDAbadParameters
[docs]
def saveMDDefectCell(store, host_name, defect_name, defect_key, structure):
"""
Save an :class:`DBClasses.MDDefectCell` entry to the database.
Parameters
----------
store : SqlStore
Store object connected to the backend database.
host_name : str
Name/identifier of the host material.
defect_name : str
Name/identifier of the defect configuration.
defect_key : str or int
Defect key identifier. Converted to ``int`` before storing.
structure
Defect structure object stored in the ``defect_structure`` field.
Returns
-------
None
"""
cell = MDDefectCell(
host_name=host_name,
defect_structure=structure,
defect_name=defect_name,
key=int(defect_key)
)
store.save(cell)
[docs]
def saveMDScreenResult(store, defect_key, total_energy):
"""
Save an :class:`DBClasses.MDScreenResult` entry to the database.
Parameters
----------
store : SqlStore
Store object connected to the backend database.
defect_key : str or int
Defect key identifier. Converted to ``int`` before storing.
total_energy : float
Total energy value stored as ``total_energy_coarse``.
Returns
-------
None
"""
result = MDScreenResult(
defect_key=int(defect_key),
total_energy_coarse=total_energy,
)
store.save(result)
[docs]
def saveMDAbadParameters(store, defect_key, depth, expansion_factor, defect_index, lattice_constant):
"""
Save an :class:`DBClasses.MDAbadParameters` entry to the database.
Parameters
----------
store : SqlStore
Store object connected to the backend database.
defect_key : str or int
Defect key identifier stored as ``key``.
depth : float
Defect depth metric (typically along the z-direction).
expansion_factor : float
Relative expansion measure used to detect unstable/"exploded" runs.
defect_index : int
Index of the defect atom.
lattice_constant : float
Lattice constant metric used in later analysis.
Returns
-------
None
"""
params = MDAbadParameters(
key=defect_key,
depth=depth,
expansion_factor=expansion_factor,
defect_index=int(defect_index),
lattice_constant=float(lattice_constant)
)
store.save(params)
[docs]
def CommitAndClose(backend):
"""
Commit pending changes and close the database backend.
Parameters
----------
backend
Database backend connection object providing ``commit()`` and ``close()``.
Returns
-------
None
"""
backend.commit()
backend.close()