From 45017c87ea43eb9a8893666732dbb783693eeae5 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Fri, 15 Mar 2024 09:04:56 -0700 Subject: [PATCH] enums --- tutorials/blob_storage.ipynb | 31 +++++++++++++++++++++++++------ 1 file changed, 25 insertions(+), 6 deletions(-) diff --git a/tutorials/blob_storage.ipynb b/tutorials/blob_storage.ipynb index d486d40234..fdb7cec7f5 100644 --- a/tutorials/blob_storage.ipynb +++ b/tutorials/blob_storage.ipynb @@ -46,9 +46,7 @@ "\n", "Which should already be configured in your `jobflow.yaml` file.\n", "\n", - "For more details on how `additional_store` works please check out this example.\n", - "\n", - "https://github.com/materialsproject/jobflow/blob/main/examples/data_store.py\n" + "For more details on how `additional_store` works please check out this [example](https://github.com/materialsproject/jobflow/blob/main/examples/data_store.py).\n" ] }, { @@ -59,9 +57,9 @@ "source": [ "`atomate2` will automatically dispatch some well-known large objects to the `data` blob storage.\n", "\n", - "A full list of the the objects that will automatically dispatched to blob storage can be found here:\n", + "A full list of the the objects that will automatically dispatched to blob storage can be found [here](https://github.com/materialsproject/atomate2/blob/22b2fa0f7152aa7716906da4cf08672b8960d45d/src/atomate2/vasp/jobs/base.py#L39-L52):\n", + "\n", "\n", - "https://github.com/materialsproject/atomate2/blob/22b2fa0f7152aa7716906da4cf08672b8960d45d/src/atomate2/vasp/jobs/base.py#L39-L52\n", "\n", "A common usage case of object storage is in storing volumetric data from VASP outputs. The storage of volumetric data is turned off by default, but specific files can be turned on by setting the `task_document_kwargs` for any child class of `BaseVaspMaker`.\n", "For example, to store the `CHGCAR` file, you would set the `task_document_kwargs` in StaticMaker as follows:\n" @@ -80,7 +78,28 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "From which you can create a job and execute it." + "Note that a valid list of object `Enum` values must be provided to `store_volumetric_data` in order to store the data. The list of valid objects can be found [here](https://github.com/materialsproject/emmet/blob/183d74c8ed640b64ba596eedbebba7072bc4f1af/emmet-core/emmet/core/vasp/calculation.py#L48)\n", + "\n", + "```python\n", + "class VaspObject(ValueEnum):\n", + " \"\"\"Types of VASP data objects.\"\"\"\n", + "\n", + " BANDSTRUCTURE = \"bandstructure\"\n", + " DOS = \"dos\"\n", + " CHGCAR = \"chgcar\"\n", + " AECCAR0 = \"aeccar0\"\n", + " AECCAR1 = \"aeccar1\"\n", + " AECCAR2 = \"aeccar2\"\n", + " TRAJECTORY = \"trajectory\"\n", + " ELFCAR = \"elfcar\"\n", + " WAVECAR = \"wavecar\"\n", + " LOCPOT = \"locpot\"\n", + " OPTIC = \"optic\"\n", + " PROCAR = \"procar\"\n", + "```\n", + "\n", + "\n", + "Using the `static_maker` we can create a job and execute it." ] }, {