ezff.interfaces.gulp - Interface to GULP¶
Interface to GULP, the General Utility Lattice Program
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class
ezff.interfaces.gulp.
job
(verbose=False, path='.')[source]¶ Class representing a GULP calculation
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cleanup
()[source]¶ Clean-up after the completion of a GULP job. Deletes input, output and forcefields files
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read_atomic_charges
()[source]¶ Read atomic charge information from a completed GULP job file
Returns: xtal.AtTraj object with optimized charge information
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read_elastic_moduli
()[source]¶ Read elastic modulus matrix from a completed GULP job
Returns: 6x6 Elastic modulus matrix in GPa for each input structure, as a list
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read_energy
()[source]¶ Read energy from completed GULP job
Returns: Energy of the input structure(s) in eV as a np.ndarray
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read_phonon_dispersion
(units='cm-1')[source]¶ Read phonon dispersion from a complete GULP job
Returns: 2D np.array containing the phonon dispersion in THz
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