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{
"cells": [
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"import qc_support as qcs\n",
"import qc_parser as qcp\n",
"import support"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"support.XYZ.from_file(\"hcho-guess.xyz\").get_molecular_viewer().show()"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"parsed = qcp.read_qc_file(\"./hcho-opt.out\")"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"parsed[\"coordinates\"]\n",
"\n",
"coord_list = [support.XYZ(frame) for frame in parsed[\"coordinates\"]]\n",
"trajectory = support.Trajectory(coord_list)\n",
"trajectory.get_molecular_viewer()"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3",
"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": "3.10.13"
}
},
"nbformat": 4,
"nbformat_minor": 2
}