05-geometrien.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "import subprocess as sub\n",
    "import qc_support as qcs\n",
    "import qc_parser as qcp\n",
    "import support\n",
    "import os"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "support.XYZ.from_xyz_file(\"hcho-guess.xyz\").get_molecular_viewer().show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "trajectory = support.Trajectory.from_opt_output(\"./hcho-opt.out\")\n",
    "trajectory.get_molecular_viewer_slider().show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "trajectory = support.Trajectory.from_opt_output(\"./hcho-opt.out\")\n",
    "trajectory.get_molecular_viewer_animated().show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "vib = support.Trajectory.from_vibration_output(\"./hcho-freq.out\", 7)\n",
    "vib.get_molecular_viewer_animated(arrows=True).show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "vib = support.Trajectory.from_vibration_output(\"./hcho-freq.out\", 7)\n",
    "vib.get_molecular_viewer_slider(arrows=True).show()"
   ]
  }
 ],
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