Logfileschnet¶
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class
mybigdft.jobschnet.Logfileschnet(posinp)[source]¶ Bases:
objectContainer class to emulate the Logfile object used in BigDFT calculations
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property
posinp¶ - Returns
List containing the base Posinp objects for the predictions.
- Return type
list of Posinps
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property
n_at¶ - Returns
List containing the number of atoms of each structure.
- Return type
list of ints
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property
atom_types¶ - Returns
List containing sets of the elements present in each structure.
- Return type
list of sets
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property
boundary_conditions¶ - Returns
List containing the boundary conditions, either free, surface or periodic, of each structure.
- Return type
list of strings
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property
cell¶ - Returns
List containing cell dimensions of each structure, None for free boundary conditions.
- Return type
list of lists of floats
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property
energy¶ - Returns
List containing the energy value for each structure. If None, the energies have not been calculated yet.
- Return type
list of floats or None
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property
forces¶ - Returns
List containing the forces values for each structure. If None, the forces have not been calculated yet.
- Return type
list of arrays of floats or None
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property
dipole¶ - Returns
List containing the dipole values for each structure. If None, the dipoles have not been calculated yet.
- Return type
list of arrays of floats or None
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property