{"cells":[{"metadata":{},"cell_type":"markdown","source":"# Import Structures"},{"metadata":{"trusted":true},"cell_type":"code","source":"import os\nimport pyiron\nfrom ase.io import read","execution_count":1,"outputs":[]},{"metadata":{"trusted":true},"cell_type":"code","source":"pr = pyiron.Project('ADIS')","execution_count":2,"outputs":[]},{"metadata":{"trusted":true},"cell_type":"code","source":"#loop over all the files in the dump folder\nfor folder in os.listdir('dump'):\n    #create a pyiron job - with type structure\n    job = pr.create_job(pr.job_type.StructureContainer, folder)\n    #get each trajectory in the folder\n    for snapshot in os.listdir(os.path.join(os.getcwd(), 'dump', folder)):\n        job.structure_lst.append(pyiron.ase_to_pyiron(\n            read(os.path.join(os.getcwd(), 'dump', folder, snapshot), \n                 style='atomic', format=\"lammps-data\")\n        ))\n    job.run()","execution_count":3,"outputs":[{"output_type":"stream","text":"The job Nucleus was saved and received the ID: 1\nThe job Si_1400_20 was saved and received the ID: 2\nThe job S5_s00_n130_r1024_720_5 was saved and received the ID: 3\nThe job Fe_1050_20 was saved and received the ID: 4\nThe job Fe_1350_20 was saved and received the ID: 5\nThe job Si_1000_5 was saved and received the ID: 6\nThe job Cu_720_20 was saved and received the ID: 7\nThe job Cu_400_0 was saved and received the ID: 8\nThe job Mg_900_0 was saved and received the ID: 9\nThe job Mg_500_0 was saved and received the ID: 10\nThe job S5_s00_n130_r1024_720_0 was saved and received the ID: 11\nThe job Mg_700_5 was saved and received the ID: 12\nThe job Si_1000_20 was saved and received the ID: 13\nThe job S5_s00_n130_r1024_560_5 was saved and received the ID: 14\nThe job S5_s00_n130_r1024_400_0 was saved and received the ID: 15\nThe job Cu_400_20 was saved and received the ID: 16\nThe job Fe_1350_5 was saved and received the ID: 17\nThe job Mg_1000_5 was saved and received the ID: 18\nThe job Si_1400_0 was saved and received the ID: 19\nThe job Fe_1350_0 was saved and received the ID: 20\nThe job Mg_700_0 was saved and received the ID: 21\nThe job Fe_1050_5 was saved and received the ID: 22\nThe job Mg_1000_20 was saved and received the ID: 23\nThe job Cu_560_0 was saved and received the ID: 24\nThe job Fe_750_0 was saved and received the ID: 25\nThe job Cu_400_5 was saved and received the ID: 26\nThe job S5_s00_n130_r1024_400_5 was saved and received the ID: 27\nThe job Fe_750_20 was saved and received the ID: 28\nThe job Cu_560_20 was saved and received the ID: 29\nThe job Cu_720_0 was saved and received the ID: 30\nThe job Mg_500_20 was saved and received the ID: 31\nThe job Mg_700_20 was saved and received the ID: 32\nThe job Mg_500_5 was saved and received the ID: 33\nThe job Liquid was saved and received the ID: 34\nThe job Cu_560_5 was saved and received the ID: 35\nThe job S5_s00_n130_r1024_720_20 was saved and received the ID: 36\nThe job Mg_900_20 was saved and received the ID: 37\nThe job Fe_1050_0 was saved and received the ID: 38\nThe job S5_s00_n130_r1024_560_0 was saved and received the ID: 39\nThe job Mg_1000_0 was saved and received the ID: 40\nThe job S5_s00_n130_r1024_560_20 was saved and received the ID: 41\nThe job Si_1400_5 was saved and received the ID: 42\nThe job Cu_720_5 was saved and received the ID: 43\nThe job Fe_750_5 was saved and received the ID: 44\nThe job Si_1000_0 was saved and received the ID: 45\nThe job S5_s00_n130_r1024_400_20 was saved and received the ID: 46\nThe job Mg_900_5 was saved and received the ID: 47\n","name":"stdout"}]}],"metadata":{"kernelspec":{"name":"python3","display_name":"Python 3","language":"python"},"language_info":{"name":"python","version":"3.7.8","mimetype":"text/x-python","codemirror_mode":{"name":"ipython","version":3},"pygments_lexer":"ipython3","nbconvert_exporter":"python","file_extension":".py"}},"nbformat":4,"nbformat_minor":4}