#!/usr/bin/env python # coding: utf-8 # # Import Structures # In[1]: import os import pyiron from ase.io import read # In[2]: pr = pyiron.Project('ADIS') # In[3]: #loop over all the files in the dump folder for folder in os.listdir('dump'): #create a pyiron job - with type structure job = pr.create_job(pr.job_type.StructureContainer, folder) #get each trajectory in the folder for snapshot in os.listdir(os.path.join(os.getcwd(), 'dump', folder)): job.structure_lst.append(pyiron.ase_to_pyiron( read(os.path.join(os.getcwd(), 'dump', folder, snapshot), style='atomic', format="lammps-data") )) job.run()