get_average_volume_from_db_cached¶
- atomate2.common.jobs.mpmorph.get_average_volume_from_db_cached(composition, db_name, cache_file=None, ignore_oxi_states=True)[source]¶
Get the average volume per atom for a given composition from cached data.
This function uses cached data to accelerate the volume/atom search.
- Parameters:
composition (Composition) – The target composition.
db_name (str) – Name of the database to pull data from.
cache_file (pandas DataFrame or None (default)) –
DataFrame containing cached volumes. Should match the format of the data in _DEFAULT_AVG_VOL_FILE, and have the following columns:
”chem_env”, “avg_vol”, “count”, “with_oxi”, “source”
ignore_oxi_states (bool = True) – Whether to ignore oxidation state data.
- Returns:
The average volume per atom for the composition.
- Return type: