{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "b8d3c894-0ea8-424d-98d2-99a16321c4b0",
   "metadata": {},
   "outputs": [],
   "source": [
    "from ase import io"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "1389c349-f5d6-4f4e-87b7-0e35ef96dc1c",
   "metadata": {},
   "outputs": [],
   "source": [
    "from ase.io.xyz import read_xyz"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "2890c303-808f-480e-bc6a-346cd1ff667d",
   "metadata": {},
   "outputs": [],
   "source": [
    "im=[read_xyz('sn2_MEP_trj.xyz',i) for i in range(14)]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "b5de3514-08c3-49be-b4bf-7157ad3bf9a6",
   "metadata": {},
   "outputs": [],
   "source": [
    "a=io.read('sn2_MEP_trj.xyz', index=':')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "b5c71b42-1da0-4f9c-87f0-f9f990a5f14b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False),\n",
       " Atoms(symbols='CFH3F', pbc=False)]"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "a"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "d38acb8c-f86c-4ad3-9794-46e4d55cd6c2",
   "metadata": {},
   "outputs": [],
   "source": [
    "a0=a[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "c1110b2e-0c7f-4252-9445-a0ca94500cf6",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'Coordinates': True,\n",
       " 'from': True,\n",
       " 'ORCA-job': True,\n",
       " 'sn2_MEP': True,\n",
       " 'E': True,\n",
       " '-239.266548317500': True}"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "a0.info"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "638b5247-2e8d-4112-8ff6-e7723d93081d",
   "metadata": {},
   "outputs": [],
   "source": [
    "pr=\"fulvio.ciriaco\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "a7c3a64b-f206-4c8b-b428-41f696ff4038",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pr.startswith(\"ful\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "706c0ce0-7341-496c-9f25-f64021998b2f",
   "metadata": {},
   "outputs": [],
   "source": [
    "pr.endswith"
   ]
  }
 ],
 "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": "3.13.5"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}