{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:40:01.957087Z",
     "start_time": "2019-08-05T13:39:56.667015Z"
    }
   },
   "outputs": [],
   "source": [
    "from pyiron import Project"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:40:11.823729Z",
     "start_time": "2019-08-05T13:40:01.959371Z"
    }
   },
   "outputs": [],
   "source": [
    "pr = Project('SPX_CHECK_ALL')\n",
    "pr.remove_jobs(recursive=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:40:11.831213Z",
     "start_time": "2019-08-05T13:40:11.827701Z"
    }
   },
   "outputs": [],
   "source": [
    "a_Fe = 2.832\n",
    "a_Al = 4.024"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:40:18.852884Z",
     "start_time": "2019-08-05T13:40:11.833338Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Fe_nonmag was saved and received the ID: 1\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_nonmag')\n",
    "job.structure = pr.create_structure('Fe', 'bcc', a_Fe)\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:40:28.062167Z",
     "start_time": "2019-08-05T13:40:18.898937Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Fe_ferro was saved and received the ID: 2\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro')\n",
    "job.structure = pr.create_structure('Fe', 'bcc', a_Fe)\n",
    "job.structure.set_initial_magnetic_moments([2, 2])\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:40:50.061556Z",
     "start_time": "2019-08-05T13:40:28.107028Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Fe_ferro_C was saved and received the ID: 3\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro_C')\n",
    "job.structure = pr.create_structure('Fe', 'bcc', a_Fe)\n",
    "job.structure.set_initial_magnetic_moments([2, 2])\n",
    "job.structure += pr.create_atoms(elements=['C'], positions=[[0, 0, 0.5*a_Fe]], magmoms=[0])\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:40:55.501734Z",
     "start_time": "2019-08-05T13:40:50.106756Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Al was saved and received the ID: 4\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Al')\n",
    "job.structure = pr.create_structure('Al', 'fcc', a_Al)\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:01.362212Z",
     "start_time": "2019-08-05T13:40:55.546539Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Al_restart was saved and received the ID: 5\n"
     ]
    }
   ],
   "source": [
    "job = job.restart()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:07.505810Z",
     "start_time": "2019-08-05T13:41:01.407472Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Al_minimize was saved and received the ID: 6\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_minimize')\n",
    "job.structure = pr.create_structure('Al', 'fcc', a_Al)\n",
    "job.structure.positions[0,0] += 0.01\n",
    "job.calc_minimize()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:14.015270Z",
     "start_time": "2019-08-05T13:41:07.546940Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_check_overlap was saved and received the ID: 7\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_check_overlap')\n",
    "job.structure = pr.create_structure('Fe', 'bcc', 2.832)\n",
    "job.set_check_overlap(False)\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:20.286494Z",
     "start_time": "2019-08-05T13:41:14.058179Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_symmetry was saved and received the ID: 8\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_symmetry')\n",
    "job.structure = pr.create_structure('Fe', 'bcc', 2.832)\n",
    "job.fix_symmetry = False\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:31.018747Z",
     "start_time": "2019-08-05T13:41:20.328124Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Fe_ferro_constraint was saved and received the ID: 9\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro_constraint')\n",
    "job.structure = pr.create_structure('Fe', 'bcc', a_Fe)\n",
    "job.structure.set_initial_magnetic_moments([2, 2])\n",
    "job.fix_spin_constraint = True\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:32.936706Z",
     "start_time": "2019-08-05T13:41:31.060102Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Al_submit was saved and received the ID: 10\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_submit')\n",
    "job.structure = pr.create_structure('Al', 'fcc', a_Al)\n",
    "job.calc_static()\n",
    "# job.server.queue = 'impi_hy'\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:38.933696Z",
     "start_time": "2019-08-05T13:41:32.982329Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job spx_Al_save_memory was saved and received the ID: 11\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_save_memory')\n",
    "job.structure = pr.create_structure('Al', 'fcc', a_Al)\n",
    "job.input['SaveMemory'] = True\n",
    "job.calc_static()\n",
    "job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:56.987598Z",
     "start_time": "2019-08-05T13:41:38.996569Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job sxextopt_Al was saved and received the ID: 12\n",
      "The job spx_Al_interactive was saved and received the ID: 13\n",
      "Ending calculation\n"
     ]
    }
   ],
   "source": [
    "job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_interactive')\n",
    "job.structure = pr.create_structure('Al', 'fcc', a_Al)\n",
    "job.structure.positions[0,0] += 0.01\n",
    "job.server.run_mode.interactive = True\n",
    "job.calc_static()\n",
    "minim = pr.create_job(pr.job_type.SxExtOptInteractive, 'sxextopt_Al')\n",
    "minim.ref_job = job\n",
    "minim.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:41:57.072806Z",
     "start_time": "2019-08-05T13:39:56.683Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([6.041038, 5.85493 , 5.854974, 5.854982, 5.855377, 5.855084,\n",
       "       5.855078, 5.854986, 5.854775, 5.854941, 5.854247, 5.854506,\n",
       "       5.841481, 5.842393, 5.854424, 5.853549, 5.853233, 5.853254])"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "job['output/generic/dft/bands_e_fermi']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-08-05T13:42:17.652385Z",
     "start_time": "2019-08-05T13:42:09.893056Z"
    }
   },
   "outputs": [],
   "source": [
    "pr.remove(enable=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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  "toc": {
   "base_numbering": 1,
   "nav_menu": {},
   "number_sections": true,
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   "title_cell": "Table of Contents",
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   "toc_position": {},
   "toc_section_display": true,
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 },
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