def make_all_structures(se,thermal_diff,num_bispec): lmp_templates=template_gen(thermal_diff,num_bispec) alld=pd.DataFrame() dic={se.bounds[0]:2,se.bounds[1]:1,se.bounds[2]:0} #convert the different boundaries to an index descriptors=[] #Bi spectrum gathering pipeline DOUT=make_surface_prototypes(se,alld,dic,lmp_templates) alld=surfaces(se,alld,descriptors,dic,DOUT,lmp_templates) DOUT=make_vacancy_prototypes(se,alld,dic,lmp_templates) alld=vacancies(se,alld,descriptors,DOUT,lmp_templates) DOUT=make_interstitial_prototypes(se,alld,dic,lmp_templates) alld=interstitials(se,alld,descriptors,DOUT,lmp_templates) DOUT=make_dislocations_prototypes(se) alld=dislocations(se,alld,descriptors,DOUT,lmp_templates) DOUT=make_grain_prototypes(se,lmp_templates) alld=grain_boundaries(se,alld,DOUT,lmp_templates) DOUT=tensile_prototype(se,lmp_templates) alld=add_tensile_dislocations(se,alld,DOUT,lmp_templates) alld.index = range(len(alld)) #alld=alld.dropna() alld=alld[alld['desc']!='Please Drop'] get_timed_performance(se,thermal_diff,num_bispec) return alld,descriptors,DOUT
def get_timed_performance(se,thermal_diff,num_bispec): lmp_templates=template_gen(thermal_diff,num_bispec) with Timer('Grain Generations:'): DOUT=make_grain_prototypes(se,lmp_templates)