`fitlj.io`

Module Contents

Classes

AtomicSimulationEnvironmentDataBase

Read a database created using ASE

class fitlj.io.AtomicSimulationEnvironmentDataBase(database_filename=None)[source]

Read a database created using ASE

Parameters: database_filename (str) – name of the ASE database.
Returns: SQLite3 database
Return type: str

Example:

>>> # Read an ASE database
>>> from fit.io.database import AtomicSimulationEnvironmentDataBase
>>> database = AtomicSimulationEnvironmentDataBase(database_filename='database.db')

connect_to_database(self)[source]: Connect to the ASE database

get_energies(self)[source]: Connect to ASE database and get array with total energies