{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "XATOMPATH = \"YOURPATH_TO_XATOM_BINARY\" # enter your path to the xatom binary"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-06-09T09:33:24.410077Z",
     "start_time": "2022-06-09T09:33:24.405613Z"
    }
   },
   "outputs": [],
   "source": [
    "import subprocess"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-06-09T09:33:24.972830Z",
     "start_time": "2022-06-09T09:33:24.965860Z"
    }
   },
   "outputs": [],
   "source": [
    "system = 'O'\n",
    "photonEnergy = 750\n",
    "configurations = [\n",
    "    \"1s\" + str(n1) + \"_2s\" + str(n2) + \"_2p\" + str(n3) for n1 in range(3)\n",
    "    for n2 in range(3) for n3 in range(5)\n",
    "]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-06-09T09:33:48.806084Z",
     "start_time": "2022-06-09T09:33:25.805055Z"
    },
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "with open(f\"results_{system}_{photonEnergy}.dat\", 'w') as f:\n",
    "    for c in configurations:\n",
    "        print(c)\n",
    "        sp = subprocess.run([\n",
    "            XATOMPATH, \"-s\", system, \"-conf\", c, \"-pcs\", \"-PE\",\n",
    "            str(photonEnergy), \"-decay\", \"-xmdyn\", \"-silent\"\n",
    "        ],\n",
    "                            stdout=subprocess.PIPE,\n",
    "                            stderr=subprocess.PIPE,\n",
    "                            stdin=subprocess.PIPE)\n",
    "        #print(sp.stderr)\n",
    "        for line in sp.stdout.decode('utf8').split('\\n'):\n",
    "            #print(line)\n",
    "            if '#' in line:\n",
    "                f.write(line + '\\n')\n",
    "    f.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "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": "3.10.12"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}