ezff.interfaces.gulp - Interface to GULP

Interface to GULP, the General Utility Lattice Program

class ezff.interfaces.gulp.job(verbose=False, path='.')[source]

Class representing a GULP calculation


Clean-up after the completion of a GULP job. Deletes input, output and forcefields files


Read atomic charge information from a completed GULP job file

Returns:xtal.AtTraj object with optimized charge information

Read elastic modulus matrix from a completed GULP job

Returns:6x6 Elastic modulus matrix in GPa for each input structure, as a list

Read energy from completed GULP job

Returns:Energy of the input structure(s) in eV as a np.ndarray

Read phonon dispersion from a complete GULP job

Returns:2D np.array containing the phonon dispersion in THz

Read converged structure (cell and atomic positions) from the MD job

Returns:xtal.AtTraj object with (optimized) individual structures as separate snapshots
run(command=None, timeout=None)[source]

Execute GULP job with user-defined parameters

  • command (str) – path to GULP executable
  • timeout (int) – GULP job is automatically killed after timeout seconds