pull | MDFactory

Helper functions for pulling simulation metadata from database.

funcpull_systems(status=None, simulation_type=None, parametrization=None, engine=None, db_type='RUN_DATABASE') → pd.DataFrame

Pull simulation metadata from RUN_DATABASE.

paramstatusstr

= None

Filter by status ("build", "equilibrated", "production", "completed")

paramsimulation_typestr

= None

Filter by simulation type ("mixedbox", "bilayer")

paramparametrizationstr

= None

Filter by parametrization ("cgenff", "smirnoff")

paramenginestr

= None

Filter by engine ("gromacs")

paramdb_typestr

= 'RUN_DATABASE'

Database type, by default "RUN_DATABASE"

Returns

pandas.DataFrame

DataFrame with all matching records

funcformat_systems_summary(df) → pd.DataFrame

Format systems DataFrame for CLI summary display.

Returns a view with key columns, excluding verbose JSON data.

paramdfpd.DataFrame

Full systems DataFrame from pull_systems

Returns

pandas.DataFrame

DataFrame with only SUMMARY_COLUMNS present in the data

funcformat_systems_full(df) → pd.DataFrame

Format systems DataFrame showing all columns except JSON blob.

Returns all columns except input_data and input_data_type.

paramdfpd.DataFrame

Full systems DataFrame from pull_systems

Returns

pandas.DataFrame

DataFrame with input_data and input_data_type columns removed