{ "cells": [ { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "from pyiron import Project" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "def calc_minimize(job):\n", " job_mini = job.copy_to(\n", " new_job_name=job.job_name + '_mini', \n", " new_database_entry=False\n", " )\n", " job_mini.calc_minimize(pressure=0)\n", " return job_mini" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [], "source": [ "def calc_murnaghan(job):\n", " job_murn = job.copy_to(\n", " new_job_name=job.job_name + '_murn_lmp', \n", " new_database_entry=False\n", " )\n", " return job_murn.create_job(\n", " job_type=pr.job_type.Murnaghan, \n", " job_name=job.job_name + '_murn'\n", " )" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [], "source": [ "def calc_phonons_for_each_structure(job):\n", " job_phono = job.copy_to(\n", " new_job_name=job.job_name + '_phono_lmp', \n", " new_database_entry=False\n", " )\n", " phono = job_phono.create_job(\n", " job_type=pr.job_type.PhonopyJob, \n", " job_name=job.job_name + '_phono'\n", " )\n", " return phono.create_job(\n", " job_type=pr.job_type.StructureListMaster, \n", " job_name='struct_master'\n", " )" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [], "source": [ "pr = Project('calculation')\n", "potential = 'Fe_C_Hepburn_Ackland_eam'\n", "element = 'Fe'" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [], "source": [ "structure = pr.create_ase_bulk(element, cubic=True)" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [], "source": [ "job = pr.create_job(pr.job_type.Lammps, 'lmp')\n", "job.structure = structure\n", "job.potential = potential\n", "job.server.run_mode.interactive = True" ] }, { "cell_type": "code", "execution_count": 8, "metadata": {}, "outputs": [], "source": [ "job_lst_master = job.create_pipeline(\n", " step_lst=[\n", " calc_minimize,\n", " calc_murnaghan,\n", " calc_phonons_for_each_structure,\n", " ]\n", ")" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "The job lstmaster was saved and received the ID: 77\n", "The job lmp_mini was saved and received the ID: 78\n", "The job lmp_murn was saved and received the ID: 79\n", "The job lmp_murn_lmp_murn_lmp was saved and received the ID: 80\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/Users/jan/PycharmProjects/pyiron_mpie/pyiron/pyiron/lammps/interactive.py:349: UserWarning: Warning: setting upper trangular matrix might slow down the calculation\n", " \"Warning: setting upper trangular matrix might slow down the calculation\"\n", "/Users/jan/PycharmProjects/pyiron_mpie/pyiron/pyiron/lammps/interactive.py:108: UserWarning: Warning: setting upper trangular matrix might slow down the calculation\n", " \"Warning: setting upper trangular matrix might slow down the calculation\"\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "The job struct_master was saved and received the ID: 81\n", "The job struct_0 was saved and received the ID: 82\n", "The job struct_0_lmp_phono_lmp was saved and received the ID: 83\n", "The job struct_1 was saved and received the ID: 84\n", "The job struct_1_lmp_phono_lmp was saved and received the ID: 85\n", "The job struct_2 was saved and received the ID: 86\n", "The job struct_2_lmp_phono_lmp was saved and received the ID: 87\n", "The job struct_3 was saved and received the ID: 88\n", "The job struct_3_lmp_phono_lmp was saved and received the ID: 89\n", "The job struct_4 was saved and received the ID: 90\n", "The job struct_4_lmp_phono_lmp was saved and received the ID: 91\n", "The job struct_5 was saved and received the ID: 92\n", "The job struct_5_lmp_phono_lmp was saved and received the ID: 93\n", "The job struct_6 was saved and received the ID: 94\n", "The job struct_6_lmp_phono_lmp was saved and received the ID: 95\n", "The job struct_7 was saved and received the ID: 96\n", "The job struct_7_lmp_phono_lmp was saved and received the ID: 97\n", "The job struct_8 was saved and received the ID: 98\n", "The job struct_8_lmp_phono_lmp was saved and received the ID: 99\n", "The job struct_9 was saved and received the ID: 100\n", "The job struct_9_lmp_phono_lmp was saved and received the ID: 101\n", "The job struct_10 was saved and received the ID: 102\n", "The job struct_10_lmp_phono_lmp was saved and received the ID: 103\n" ] } ], "source": [ "job_lst_master.run()" ] }, { "cell_type": "code", "execution_count": 10, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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idstatuschemicalformulajobsubjobprojectpathprojecttimestarttimestoptotalcputimecomputerhamiltonhamversionparentidmasterid
077finishedNonelstmaster/lstmaster/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/2020-06-14 12:11:14.4361692020-06-14 12:12:13.97014859.0pyiron@MacBook-Pro.local#1FlexibleMaster0.1NaNNaN
178finishedFe2lmp_mini/lmp_mini/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/2020-06-14 12:11:14.5941222020-06-14 12:11:17.2224442.0pyiron@MacBook-Pro.local#1Lammps0.1NaN77.0
279finishedFe2lmp_murn/lmp_murn/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/2020-06-14 12:11:18.0665512020-06-14 12:11:22.7047414.0pyiron@MacBook-Pro.local#1#0Murnaghan0.3.078.077.0
380finishedFe2lmp_murn_lmp_murn_lmp/lmp_murn_lmp_murn_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/2020-06-14 12:11:18.3140422020-06-14 12:11:22.5795784.0pyiron@MacBook-Pro.local#1Lammps0.1NaN79.0
481finishedNonestruct_master/struct_master/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/2020-06-14 12:11:23.9040422020-06-14 12:12:13.95362450.0pyiron@MacBook-Pro.local#1#11/11StructureListMaster0.0.179.077.0
582finishedFe2struct_0/struct_0/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:24.9905242020-06-14 12:11:28.2362643.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
683finishedFe128struct_0_lmp_phono_lmp/struct_0_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:25.8670712020-06-14 12:11:26.8922911.0pyiron@MacBook-Pro.local#1Lammps0.1NaN82.0
784finishedFe2struct_1/struct_1/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:29.4078092020-06-14 12:11:32.8491753.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
885finishedFe128struct_1_lmp_phono_lmp/struct_1_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:30.4204922020-06-14 12:11:31.5530131.0pyiron@MacBook-Pro.local#1Lammps0.1NaN84.0
986finishedFe2struct_2/struct_2/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:33.8694532020-06-14 12:11:37.0166533.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
1087finishedFe128struct_2_lmp_phono_lmp/struct_2_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:34.7185652020-06-14 12:11:35.7473981.0pyiron@MacBook-Pro.local#1Lammps0.1NaN86.0
1188finishedFe2struct_3/struct_3/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:38.4111492020-06-14 12:11:41.7174343.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
1289finishedFe128struct_3_lmp_phono_lmp/struct_3_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:39.3579752020-06-14 12:11:40.4497881.0pyiron@MacBook-Pro.local#1Lammps0.1NaN88.0
1390finishedFe2struct_4/struct_4/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:42.7328002020-06-14 12:11:46.1031093.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
1491finishedFe128struct_4_lmp_phono_lmp/struct_4_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:43.5856012020-06-14 12:11:44.6205981.0pyiron@MacBook-Pro.local#1Lammps0.1NaN90.0
1592finishedFe2struct_5/struct_5/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:47.1707802020-06-14 12:11:50.6640733.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
1693finishedFe128struct_5_lmp_phono_lmp/struct_5_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:48.1368682020-06-14 12:11:49.3552101.0pyiron@MacBook-Pro.local#1Lammps0.1NaN92.0
1794finishedFe2struct_6/struct_6/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:51.8558332020-06-14 12:11:55.4955233.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
1895finishedFe128struct_6_lmp_phono_lmp/struct_6_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:52.8602522020-06-14 12:11:54.0979161.0pyiron@MacBook-Pro.local#1Lammps0.1NaN94.0
1996finishedFe2struct_7/struct_7/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:56.6377862020-06-14 12:12:00.0673663.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
2097finishedFe128struct_7_lmp_phono_lmp/struct_7_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:11:57.4925112020-06-14 12:11:58.6936421.0pyiron@MacBook-Pro.local#1Lammps0.1NaN96.0
2198finishedFe2struct_8/struct_8/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:12:01.3015092020-06-14 12:12:04.8907353.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
2299finishedFe128struct_8_lmp_phono_lmp/struct_8_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:12:02.3213872020-06-14 12:12:03.5294451.0pyiron@MacBook-Pro.local#1Lammps0.1NaN98.0
23100finishedFe2struct_9/struct_9/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:12:05.9237022020-06-14 12:12:09.1705893.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
24101finishedFe128struct_9_lmp_phono_lmp/struct_9_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:12:06.7794432020-06-14 12:12:07.8740521.0pyiron@MacBook-Pro.local#1Lammps0.1NaN100.0
25102finishedFe2struct_10/struct_10/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:12:10.4265672020-06-14 12:12:13.9204853.0pyiron@MacBook-Pro.local#1#0PhonopyJob0.0.1NaN81.0
26103finishedFe128struct_10_lmp_phono_lmp/struct_10_lmp_phono_lmp/Users/jan/pyiron/projects/2020/2020-05-27-thesis/calculation/struct_master_hdf5/2020-06-14 12:12:11.3320992020-06-14 12:12:12.5741441.0pyiron@MacBook-Pro.local#1Lammps0.1NaN102.0
\n", "
" ], "text/plain": [ " id status chemicalformula job \\\n", "0 77 finished None lstmaster \n", "1 78 finished Fe2 lmp_mini \n", "2 79 finished Fe2 lmp_murn \n", "3 80 finished Fe2 lmp_murn_lmp_murn_lmp \n", "4 81 finished None struct_master \n", "5 82 finished Fe2 struct_0 \n", "6 83 finished Fe128 struct_0_lmp_phono_lmp \n", "7 84 finished Fe2 struct_1 \n", "8 85 finished Fe128 struct_1_lmp_phono_lmp \n", "9 86 finished Fe2 struct_2 \n", "10 87 finished Fe128 struct_2_lmp_phono_lmp \n", "11 88 finished Fe2 struct_3 \n", "12 89 finished Fe128 struct_3_lmp_phono_lmp \n", "13 90 finished Fe2 struct_4 \n", "14 91 finished Fe128 struct_4_lmp_phono_lmp \n", "15 92 finished Fe2 struct_5 \n", "16 93 finished Fe128 struct_5_lmp_phono_lmp \n", "17 94 finished Fe2 struct_6 \n", "18 95 finished Fe128 struct_6_lmp_phono_lmp \n", "19 96 finished Fe2 struct_7 \n", "20 97 finished Fe128 struct_7_lmp_phono_lmp \n", "21 98 finished Fe2 struct_8 \n", "22 99 finished Fe128 struct_8_lmp_phono_lmp \n", "23 100 finished Fe2 struct_9 \n", "24 101 finished Fe128 struct_9_lmp_phono_lmp \n", "25 102 finished Fe2 struct_10 \n", "26 103 finished Fe128 struct_10_lmp_phono_lmp \n", "\n", " subjob projectpath \\\n", "0 /lstmaster /Users/jan/pyiron/projects/ \n", "1 /lmp_mini /Users/jan/pyiron/projects/ \n", "2 /lmp_murn /Users/jan/pyiron/projects/ \n", "3 /lmp_murn_lmp_murn_lmp /Users/jan/pyiron/projects/ \n", "4 /struct_master /Users/jan/pyiron/projects/ \n", "5 /struct_0 /Users/jan/pyiron/projects/ \n", "6 /struct_0_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "7 /struct_1 /Users/jan/pyiron/projects/ \n", "8 /struct_1_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "9 /struct_2 /Users/jan/pyiron/projects/ \n", "10 /struct_2_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "11 /struct_3 /Users/jan/pyiron/projects/ \n", "12 /struct_3_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "13 /struct_4 /Users/jan/pyiron/projects/ \n", "14 /struct_4_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "15 /struct_5 /Users/jan/pyiron/projects/ \n", "16 /struct_5_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "17 /struct_6 /Users/jan/pyiron/projects/ \n", "18 /struct_6_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "19 /struct_7 /Users/jan/pyiron/projects/ \n", "20 /struct_7_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "21 /struct_8 /Users/jan/pyiron/projects/ \n", "22 /struct_8_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "23 /struct_9 /Users/jan/pyiron/projects/ \n", "24 /struct_9_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "25 /struct_10 /Users/jan/pyiron/projects/ \n", "26 /struct_10_lmp_phono_lmp /Users/jan/pyiron/projects/ \n", "\n", " project \\\n", "0 2020/2020-05-27-thesis/calculation/ \n", "1 2020/2020-05-27-thesis/calculation/ \n", "2 2020/2020-05-27-thesis/calculation/ \n", "3 2020/2020-05-27-thesis/calculation/ \n", "4 2020/2020-05-27-thesis/calculation/ \n", "5 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "6 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "7 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "8 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "9 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "10 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "11 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "12 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "13 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "14 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "15 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "16 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "17 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "18 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "19 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "20 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "21 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "22 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "23 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "24 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "25 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "26 2020/2020-05-27-thesis/calculation/struct_master_hdf5/ \n", "\n", " timestart timestop totalcputime \\\n", "0 2020-06-14 12:11:14.436169 2020-06-14 12:12:13.970148 59.0 \n", "1 2020-06-14 12:11:14.594122 2020-06-14 12:11:17.222444 2.0 \n", "2 2020-06-14 12:11:18.066551 2020-06-14 12:11:22.704741 4.0 \n", "3 2020-06-14 12:11:18.314042 2020-06-14 12:11:22.579578 4.0 \n", "4 2020-06-14 12:11:23.904042 2020-06-14 12:12:13.953624 50.0 \n", "5 2020-06-14 12:11:24.990524 2020-06-14 12:11:28.236264 3.0 \n", "6 2020-06-14 12:11:25.867071 2020-06-14 12:11:26.892291 1.0 \n", "7 2020-06-14 12:11:29.407809 2020-06-14 12:11:32.849175 3.0 \n", "8 2020-06-14 12:11:30.420492 2020-06-14 12:11:31.553013 1.0 \n", "9 2020-06-14 12:11:33.869453 2020-06-14 12:11:37.016653 3.0 \n", "10 2020-06-14 12:11:34.718565 2020-06-14 12:11:35.747398 1.0 \n", "11 2020-06-14 12:11:38.411149 2020-06-14 12:11:41.717434 3.0 \n", "12 2020-06-14 12:11:39.357975 2020-06-14 12:11:40.449788 1.0 \n", "13 2020-06-14 12:11:42.732800 2020-06-14 12:11:46.103109 3.0 \n", "14 2020-06-14 12:11:43.585601 2020-06-14 12:11:44.620598 1.0 \n", "15 2020-06-14 12:11:47.170780 2020-06-14 12:11:50.664073 3.0 \n", "16 2020-06-14 12:11:48.136868 2020-06-14 12:11:49.355210 1.0 \n", "17 2020-06-14 12:11:51.855833 2020-06-14 12:11:55.495523 3.0 \n", "18 2020-06-14 12:11:52.860252 2020-06-14 12:11:54.097916 1.0 \n", "19 2020-06-14 12:11:56.637786 2020-06-14 12:12:00.067366 3.0 \n", "20 2020-06-14 12:11:57.492511 2020-06-14 12:11:58.693642 1.0 \n", "21 2020-06-14 12:12:01.301509 2020-06-14 12:12:04.890735 3.0 \n", "22 2020-06-14 12:12:02.321387 2020-06-14 12:12:03.529445 1.0 \n", "23 2020-06-14 12:12:05.923702 2020-06-14 12:12:09.170589 3.0 \n", "24 2020-06-14 12:12:06.779443 2020-06-14 12:12:07.874052 1.0 \n", "25 2020-06-14 12:12:10.426567 2020-06-14 12:12:13.920485 3.0 \n", "26 2020-06-14 12:12:11.332099 2020-06-14 12:12:12.574144 1.0 \n", "\n", " computer hamilton hamversion \\\n", "0 pyiron@MacBook-Pro.local#1 FlexibleMaster 0.1 \n", "1 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "2 pyiron@MacBook-Pro.local#1#0 Murnaghan 0.3.0 \n", "3 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "4 pyiron@MacBook-Pro.local#1#11/11 StructureListMaster 0.0.1 \n", "5 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "6 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "7 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "8 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "9 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "10 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "11 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "12 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "13 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "14 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "15 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "16 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "17 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "18 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "19 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "20 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "21 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "22 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "23 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "24 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "25 pyiron@MacBook-Pro.local#1#0 PhonopyJob 0.0.1 \n", "26 pyiron@MacBook-Pro.local#1 Lammps 0.1 \n", "\n", " parentid masterid \n", "0 NaN NaN \n", "1 NaN 77.0 \n", "2 78.0 77.0 \n", "3 NaN 79.0 \n", "4 79.0 77.0 \n", "5 NaN 81.0 \n", "6 NaN 82.0 \n", "7 NaN 81.0 \n", "8 NaN 84.0 \n", "9 NaN 81.0 \n", "10 NaN 86.0 \n", "11 NaN 81.0 \n", "12 NaN 88.0 \n", "13 NaN 81.0 \n", "14 NaN 90.0 \n", "15 NaN 81.0 \n", "16 NaN 92.0 \n", "17 NaN 81.0 \n", "18 NaN 94.0 \n", "19 NaN 81.0 \n", "20 NaN 96.0 \n", "21 NaN 81.0 \n", "22 NaN 98.0 \n", "23 NaN 81.0 \n", "24 NaN 100.0 \n", "25 NaN 81.0 \n", "26 NaN 102.0 " ] }, "execution_count": 10, "metadata": {}, "output_type": "execute_result" } ], "source": [ "pr.job_table()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.7.6" } }, "nbformat": 4, "nbformat_minor": 4 }