Accessing Results from Local Calculations

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Loading a Table

In the "Workflow" tutorial, we executed a calculation and stored the results in our database table. We also learned how to find the table and data in DBeaver. This section will guide you through accessing these results using Python.

The results database table is always linked to the workflow via the database_table attribute. Here's how to load it:

from simmate.workflows.utils import get_workflow

workflow = get_workflow("static-energy.quantum-espresso.quality00")
table = workflow.database_table

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Viewing Available Columns

To view the data stored in this table, use the show_columns() method. This will display all the columns in the table:

table.show_columns()

The output will be a list of all the columns in the table.

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Converting to an Excel-like Table

To view a table's data, we will use the objects attribute to access the table rows (i.e., 1 object = 1 row). Therefore, something like table.objects effectively means "grab all rows of this table". Then to make things easier to view, we will convert these objects to a DataFrame object, which Spyder let's us open up:

data = table.objects.to_dataframe()

To view the table, double-click data in Spyder's variable explorer (top right window). Here's what a typical dataframe looks like in Spyder:

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Basic Filtering

You can also use the table columns to filter your results.

search_results = table.objects.filter(
    formula_reduced="NaCl",
    nelements=2,
).all()

In the previous example, we converted results into a dataframe for easier viewing. You can also convert results into toolkit structures:

# You can convert this list of database objects to a dataframe
data = search_results.to_dataframe()

# Or you can convert to a list of toolkit structures
structures = search_results.to_toolkit()

# Or just grab the first result and convert it
single_structure = search_results.first().to_toolkit()

Note

Converting database results to ToolkitStructure objects is useful when you want to use Simmate's scientific tools, such as symmetry analysis or structure transformations.

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