A connection to the ASE AtomsDatabase

class madas.backend.ASE_backend.ASEBackend(filename='materials_database.db', filepath='data', make_dirs=True, key_name='mid', log=None)

Database backend that connects to a ASEAtomsDatabase object.

add_many(materials: List[Material]) → None

Add many materials to the database.

Arguments:

materials: List[madas.Material]

List of material objects to be added to the database

Return:

None

add_single(material: Material) → None

Add a single material to the database.

Arguments:

material: madas.Material

Material object to be added to the database

Return:

None

get_by_id(db_id)

Get a single entry by the integer valued database id, i.e. the count of when the material was added.

WARNING: Different than the ase.AtomsDatabase, this index starts with entry 0.

Arguments

db_id: int

Index of material in database

Returns

material: madas.Material

Material object associated with the database entry

KeyError

If no material has the specified index, this error is raised.

get_length()

Return the length of the database, i.e. the number of entries.

get_many(mids: List[str] | None = None, **kwargs) → List[Material]

Retrieve many entries from the database.

Keyword arguments

mids: List[str]

default: None

List of material identifiers used in the database and madas.Material objects

Additional kwargs are used to retrieve entries from the database, e.g. if several Material objects have a specific property value.

Returns:

materials: List[madas.Material]

List of Material objects of the selected database entries

Raises:

ValueError

If neither a mid nor a keyword argument is given, this error is raised.

KeyError

If no material has the specified mid or property values, this error is raised.

get_single(mid: str | None = None, **kwargs) → Material

Retrieve a single entry from the database.

Keyword arguments

mid: str

default: None

Material identifier used in the database and madas.Material objects

Additional kwargs are used to retrieve entries from the database, e.g. if a single Material object has a specific property value.

Returns:

material: madas.Material

Material object of the selected database entry

Raises:

ValueError

If neither a mid nor a keyword argument is given, this error is raised.

AssertionError

If more than one row matches the keyword arguments, the ASE AtomsDatabase raises this error.

KeyError

If no material has the specified mid or property values, this error is raised.

has_entry(entry_id: str) → bool

Test if an entry with given id exists in the database.

Arguments:

entry_id: str

Material identifier of the expected entry.

Returns:

has_entry: bool

True if an entry with this key exists, False else

update_many(mids: List[str] | None = None, kwargs_list: List[dict] = []) → None

Update a set of entries from the database.

Keyword arguments

mids: List[str]

default: None

List of material identifiers used in the database and madas.Material objects

kwargs_list: List[dict]

default: []

List of dictionaries that contain the data that should be written as properties to the database.

Returns:

None

Raises:

ValueError

If neither a mid nor a keyword argument is given, this error is raised.

AssertionError

If more than one row matches the keyword arguments, the ASE AtomsDatabase raises this error.

KeyError

If no material has the specified mid or property values, this error is raised.

update_metadata(**kwargs) → None

Update database metadata.

Keyword arguments are directly written to database metadata.

Returns:

None

update_single(mid: str | None = None, **kwargs) → None

Update a single entry from the database.

Keyword arguments

mid: str

default: None

Material identifier used in the database and madas.Material objects

Additional kwargs are used to identify entries from the database, e.g. if a single Material object has a specific property value.

Returns:

None

Raises:

ValueError

If neither a mid nor a keyword argument is given, this error is raised.

AssertionError

If more than one row matches the keyword arguments, the ASE AtomsDatabase raises this error.

KeyError

If no material has the specified mid or property values, this error is raised.