{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Demonstration of Open Chemistry integration of Avogadro in JupyterLab"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"import avogadro as avo\n",
"import openchemistry as oc"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Once you have imported the basic Python modules we load a file"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"True"
]
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Get the Avogadro classes necessary to open a file.\n",
"m = avo.core.Molecule()\n",
"f = avo.io.FileFormatManager()\n",
"# Read a file using Avogadro's wrapped file format API\n",
"f.read_file(m, 'h2o-restricted.fchk')"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"The `oc.load` method can accept an avogadro Molecule directly"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"mol = oc.load(m)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Show the orbital, note that this is calculated using the Avogadro 2 libraries from the output in the CJSON file. You can use numeric orbital numbers, or homo/lumo."
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
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"text/plain": [
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},
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"play": false,
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"showIsoSurface": false,
"showMenu": true,
"showSpectrum": false,
"showVolume": false
}
},
"output_type": "display_data"
}
],
"source": [
"mol.structure.show()"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
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