pyiron.atomistics.master.quasi module

class pyiron.atomistics.master.quasi.QuasiHarmonicJob(project, job_name='murnaghan')

Bases: pyiron.atomistics.master.parallel.AtomisticParallelMaster

collect_output()

Collect the output files of the external executable and store the information in the HDF5 file. This method has to be implemented in the individual meta jobs derived from the ParallelMaster.

optimise_volume(bulk_eng)

pyiron.atomistics.master.quasi.calc_v0_from_fit_funct(fit_funct, x, save_range=0.0, return_ind=False)