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  {
   "cell_type": "markdown",
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   "source": [
    "# Implementing a new simulation code\n",
    "Appendix C in the pyiron paper\n",
    "https://www.sciencedirect.com/science/article/pii/S0927025618304786"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from os.path import join"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "from pyiron_base import GenericJob, GenericParameters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "class ToyJob(GenericJob):\n",
    "    def __init__(self, project, job_name):\n",
    "        super().__init__(project, job_name) \n",
    "        self.input = GenericParameters(table_name=\"input\")\n",
    "        self.input['input_energy'] = 100\n",
    "        self.executable = \"cat input > output\"\n",
    "\n",
    "    def write_input(self): \n",
    "        self.input.write_file( \n",
    "            file_name=\"input\",\n",
    "            cwd=self.working_directory\n",
    "        )\n",
    "\n",
    "    def collect_output(self):\n",
    "        file = join(self.working_directory, \"output\") \n",
    "        with open(file) as f:\n",
    "            line = f.readlines()[0]\n",
    "        energy = float(line.split()[1]) \n",
    "        with self.project_hdf5.open(\"output/generic\") as h5out: \n",
    "            h5out[\"energy_tot\"] = energy\n",
    "\n",
    "    def to_hdf(self, hdf=None, group_name=None): \n",
    "        super().to_hdf(\n",
    "            hdf=hdf,\n",
    "            group_name=group_name\n",
    "        )\n",
    "        with self.project_hdf5.open(\"input\") as h5in:\n",
    "            self.input.to_hdf(h5in)\n",
    "\n",
    "    def from_hdf(self, hdf=None, group_name=None): \n",
    "        super().from_hdf(\n",
    "            hdf=hdf,\n",
    "            group_name=group_name\n",
    "        )\n",
    "        with self.project_hdf5.open(\"input\") as h5in:\n",
    "            self.input.from_hdf(h5in)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "      Parameter  Value Comment\n",
      "0  input_energy    100        \n",
      "The job toy was saved and received the ID: 1\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "100.0"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from pyiron_base import Project\n",
    "pr = Project('test')\n",
    "pr.remove_jobs_silently(recursive=True)\n",
    "job = pr.create_job(job_type=ToyJob, job_name=\"toy\")\n",
    "print(job.input)\n",
    "job.run()\n",
    "job['output/generic/energy_tot']"
   ]
  }
 ],
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