{ "cells": [ { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Populating the interactive namespace from numpy and matplotlib\n" ] } ], "source": [ "%pylab inline" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "from pyiron import Project" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [], "source": [ "import pyiron_gpl" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [], "source": [ "data_pr = Project(\"../../datasets\")\n", "if len(data_pr.job_table()) == 0:\n", " data_pr.unpack(\"Cu_training_archive\")" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
\n", " | id | \n", "status | \n", "chemicalformula | \n", "job | \n", "subjob | \n", "projectpath | \n", "project | \n", "timestart | \n", "timestop | \n", "totalcputime | \n", "computer | \n", "hamilton | \n", "hamversion | \n", "parentid | \n", "masterid | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", "286 | \n", "finished | \n", "None | \n", "df1_A1_A2_A3_EV_elast_phon | \n", "/df1_A1_A2_A3_EV_elast_phon | \n", "/home/yury/PycharmProjects/pyiron-2021/ | \n", "pyiron_potentialfit/datasets/imported_datasets/Cu_database/ | \n", "2021-02-08 10:33:52.341472 | \n", "None | \n", "None | \n", "zora@cmti001#1 | \n", "TrainingContainer | \n", "0.4 | \n", "None | \n", "None | \n", "
1 | \n", "287 | \n", "finished | \n", "None | \n", "df3_10k | \n", "/df3_10k | \n", "/home/yury/PycharmProjects/pyiron-2021/ | \n", "pyiron_potentialfit/datasets/imported_datasets/Cu_database/ | \n", "2021-02-08 10:33:53.993230 | \n", "None | \n", "None | \n", "zora@cmti001#1 | \n", "TrainingContainer | \n", "0.4 | \n", "None | \n", "None | \n", "
2 | \n", "288 | \n", "finished | \n", "None | \n", "df2_1k | \n", "/df2_1k | \n", "/home/yury/PycharmProjects/pyiron-2021/ | \n", "pyiron_potentialfit/datasets/imported_datasets/Cu_database/ | \n", "2021-02-08 10:33:54.435308 | \n", "None | \n", "None | \n", "zora@cmti001#1 | \n", "TrainingContainer | \n", "0.4 | \n", "None | \n", "None | \n", "
\n", " | name | \n", "atoms | \n", "energy | \n", "forces | \n", "number_of_atoms | \n", "
---|---|---|---|---|---|
0 | \n", "A1:FHI-aims/PBE/tight:elastic:s_e_0 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.699843 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
1 | \n", "A1:FHI-aims/PBE/tight:murnaghan:strain_1_0 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.699841 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
2 | \n", "A1:FHI-aims/PBE/tight:phonon:supercell_phonon_0 | \n", "(Atom('Cu', [4.3368086899420173e-19, 0.007070999999999999, 0.007070999999999999], index=0), Atom('Cu', [3.3306690738754696e-16, 1.81563, 1.8156300000000005], index=1), Atom('Cu', [7.262518, 10.893... | \n", "-236.789603 | \n", "[[-1.13852957740976e-06, -0.0464638907314277, -0.0464636807741622], [-3.86335457040412e-06, 0.0124851330231607, 0.0124792943417333], [-1.94300535086066e-06, 6.63943441884098e-05, 6.92790474109119e... | \n", "64.0 | \n", "
3 | \n", "A1:FHI-aims/PBE/tight:murnaghan:strain_1_02 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.697932 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
4 | \n", "A1:FHI-aims/PBE/tight:murnaghan:strain_0_98 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.697559 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "
100 | \n", "A2:FHI-aims/PBE/tight:elastic:s_01_e_0_05000 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.573436 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
101 | \n", "A1:FHI-aims/PBE/tight:elastic:s_01_e_m0_05000 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.546222 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
102 | \n", "A3:FHI-aims/PBE/tight:elastic:s_01_e_m0_05000 | \n", "(Atom('Cu', [1.2150849, 0.70152958, 0.9998186400000001], index=0), Atom('Cu', [0.0, 1.40305917, 2.99945593], index=1)) | \n", "-7.079448 | \n", "[[-3.5446112180968e-23, -1.13427558979097e-22, 0.0], [3.5446112180968e-23, 1.13427558979097e-22, 0.0]] | \n", "2.0 | \n", "
103 | \n", "A2:FHI-aims/PBE/tight:elastic:s_01_e_m0_05000 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.513068 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
104 | \n", "A2:FHI-aims/PBE/tight:elastic:s_23_e_m0_05000 | \n", "(Atom('Cu', [0.0, 0.0, 0.0], index=0)) | \n", "-3.494427 | \n", "[[0.0, 0.0, 0.0]] | \n", "1.0 | \n", "
105 rows × 5 columns
\n", "\n", " | id | \n", "status | \n", "chemicalformula | \n", "job | \n", "subjob | \n", "projectpath | \n", "project | \n", "timestart | \n", "timestop | \n", "totalcputime | \n", "computer | \n", "hamilton | \n", "hamversion | \n", "parentid | \n", "masterid | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", "289 | \n", "finished | \n", "None | \n", "df1_cut5_pyace | \n", "/df1_cut5_pyace | \n", "/home/yury/PycharmProjects/pyiron-2021/ | \n", "pyiron_potentialfit/day_2/03-ace/pacemaker_fit/ | \n", "2021-03-08 11:13:01.402031 | \n", "2021-03-08 11:18:19.154866 | \n", "317.0 | \n", "pyiron@dell-inspiron#1 | \n", "PaceMakerJob | \n", "0.1 | \n", "None | \n", "None | \n", "
\n", " |
---|
\n", " | Config | \n", "Filename | \n", "Model | \n", "Name | \n", "Species | \n", "
---|---|---|---|---|---|
0 | \n", "[pair_style pace\\n, pair_coeff * * /home/yury/PycharmProjects/pyiron-2021/pyiron_potentialfit/day_2/03-ace/pacemaker_fit/df1_cut5_pyace_hdf5/df1_cut5_pyace/df1_cut5_pyace.ace Cu\\n] | \n", "\n", " | ACE | \n", "df1_cut5_pyace | \n", "[Cu] | \n", "