airsspy.analysis.query#

Bridge between the jobflow query layer and analysis DataFrames.

Provides functions that collect results from a SearchStore into DataFrames compatible with the analysis utilities in collect.py.

Module Contents#

Functions#

collect_results_df

Collect results from the jobflow store into an analysis-ready DataFrame.

API#

airsspy.analysis.query.collect_results_df(store: airsspy.jf.store.SearchStore, project_name: str, norm_mode: str = 'per_atom') → pandas.DataFrame[source]#

Collect results from the jobflow store into an analysis-ready DataFrame.

Args: store: A connected SearchStore instance. project_name: Project identifier to query. norm_mode: Normalisation mode for energy and volume. "per_atom" (default) or "per_formula_unit".

Returns: A DataFrame sorted by normalised enthalpy.