{ "cells": [ { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "from pyiron_atomistics import Project" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "pr = Project('sqs')" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [], "source": [ "ni_fcc = pr.create_ase_bulk(\"Ni\", cubic=True)\n", "ni_fcc.set_repeat([2,2,2])" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "The job ni_cr_fcc_sqs was saved and received the ID: 1\n", "Mole fractions were corrected to: {'Cr': 0.1875, 'Ni': 0.8125}\n", "Threads used: 2\n" ] } ], "source": [ "job = pr.create_job(pr.job_type.SQSJob, \"ni_cr_fcc_sqs\")\n", "job.structure = ni_fcc\n", "job.input['mole_fractions'] = {\"Ni\": 0.8, 'Cr': 0.2}\n", "job.input['iterations'] = 1e6\n", "job.server.cores = 2\n", "job.run()" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'groups': ['structures'], 'nodes': ['cycle_time', 'decmp', 'iterations']}" ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "job[\"output\"]" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "2.912881374359131e-06" ] }, "execution_count": 7, "metadata": {}, "output_type": "execute_result" } ], "source": [ "job[\"output/cycle_time\"]" ] }, { "cell_type": "code", "execution_count": 8, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "[{'Cr-Ni': [0.008547008547007184,\n", " 0.021367521367521458,\n", " -0.03133903133903149,\n", " 0.010683760683760729,\n", " -0.04615384615384613]}]" ] }, "execution_count": 8, "metadata": {}, "output_type": "execute_result" } ], "source": [ "job[\"output/decmp\"]" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "1000000.0" ] }, "execution_count": 9, "metadata": {}, "output_type": "execute_result" } ], "source": [ "job[\"output/iterations\"]" ] }, { "cell_type": "code", "execution_count": 10, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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0 | \n", "1 | \n", "finished | \n", "Ni32 | \n", "ni_cr_fcc_sqs | \n", "/ni_cr_fcc_sqs | \n", "/home/jovyan/ | \n", "sqs/ | \n", "2020-08-14 05:30:36.751378 | \n", "2020-08-14 05:30:39.933046 | \n", "3.0 | \n", "pyiron@jupyter-pyiron-2dpyiron-2d12gf1xyo#2 | \n", "AtomisticGenericJob | \n", "0.1 | \n", "None | \n", "None | \n", "