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Update "QCArchive in 15 minutes" tutorial to use get_properties_df #806

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Mar 19, 2024
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Update "QCArchive in 15 minutes" tutorial to use get_properties_df #806

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37 changes: 35 additions & 2 deletions docs/source/quickstart/qca_15min.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -205,7 +205,7 @@
"Datasets are made up of many records of the same type of computation that can differ in molecule identity or other specification parameters.\n",
"You can pull out iterate over records, see specifications, and compile values from records.\n",
"\n",
"The cell below shows using the `compile_values` method to create a pandas dataframe containing the SCF total energy from each record."
"The cell below shows using the `get_properties_df` method to create a pandas dataframe containing the SCF total energy and SCF iterations from each record."
]
},
{
Expand All @@ -215,12 +215,45 @@
"outputs": [],
"source": [
"# use compile_values to make a dataframe\n",
"df = ds.compile_values(lambda record: record.properties['scf_total_energy'], \"scf_total_energy\")\n",
"df = ds.get_properties_df([\"scf_total_energy\", \"scf_iterations\"])\n",
"\n",
"# view the first 10 rows.\n",
"df.head(10)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"This dataframe is a multi-index dataframe with the top level index being the \"specification\" of our calculation.\n",
"For example, we can pull out just our results for `hf/sto-3g`."
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"df[\"hf/sto-3g\"]"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"`df[\"hf/sto-3g\"][\"scf_total_energy\"]` will give us the SCF total energy for all of the records in the dataset with the `hf/sto-3g` specification."
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"df[\"hf/sto-3g\"][\"scf_total_energy\"]"
]
},
{
"cell_type": "markdown",
"metadata": {},
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