aiida_mlip.data package

Submodules

aiida_mlip.data.config module

Define Model Data type in AiiDA.

class aiida_mlip.data.config.JanusConfigfile(file: str | Path, filename: str | None = None, **kwargs: Any)

Bases: SinglefileData

Define config file type in AiiDA in yaml.

Parameters:

fileUnion[str, Path]

Absolute path to the file.

filenameOptional[str], optional

Name to be used for the file (defaults to the name of provided file).

Attributes:

filepathstr

Return the filepath.

Methods

set_file(file, filename=None, architecture=None, **kwargs)	Set the file for the node.
read_yaml()	Reads the config file from yaml format.
store_content(store_all: bool = False, skip: list = None) -> dict:	Converts keys in dictionary to nodes and store them
as_dictionary(self) -> dict	Returns the config file as a dictionary.

Other Parameters:

**kwargsAny

Additional keyword arguments.

__abstractmethods__ = frozenset({})

__annotations__ = {'_CLS_COLLECTION': 'Type[CollectionType]', '__plugin_type_string': 'ClassVar[str]', '__query_type_string': 'ClassVar[str]', '_export_format_replacements': 'Dict[str, str]', '_hash_ignored_attributes': 'Tuple[str, ...]', '_logger': 'AiidaLoggerType', '_updatable_attributes': 'Tuple[str, ...]'}

__contains__(key)

Check if a key exists in the config file.

Parameters:

keystr

Key to check.

Returns:

bool

True if the key exists in the config file, False otherwise.

__init__(file: str | Path, filename: str | None = None, **kwargs: Any) → None

Initialize the ModelData object.

Parameters:

fileUnion[str, Path]

Absolute path to the file.

filenameOptional[str], optional

Name to be used for the file (defaults to the name of provided file).

Other Parameters:

**kwargsAny

Additional keyword arguments.

__module__ = 'aiida_mlip.data.config'

__parameters__ = ()

_abc_impl = <_abc._abc_data object>

_logger: AiidaLoggerType = <Logger aiida_mlip.data.config.JanusConfigfile (WARNING)>

property as_dictionary: dict

Return the filepath.

Returns:

dict

Config file as a dictionary.

fields = {'attributes': 'QbDictField(attributes.*) -> typing.Optional[typing.Dict[str, '                'typing.Any]]',  'computer': 'QbNumericField(computer) -> typing.Optional[int]',  'content': "QbField(attributes.content) -> <class 'bytes'>",  'ctime': 'QbNumericField(ctime) -> typing.Optional[datetime.datetime]',  'description': 'QbStrField(description) -> typing.Optional[str]',  'extras': 'QbDictField(extras.*) -> typing.Optional[typing.Dict[str, '            'typing.Any]]',  'filename': 'QbStrField(attributes.filename) -> typing.Optional[str]',  'label': 'QbStrField(label) -> typing.Optional[str]',  'mtime': 'QbNumericField(mtime) -> typing.Optional[datetime.datetime]',  'node_type': 'QbStrField(node_type) -> typing.Optional[str]',  'pk': 'QbNumericField(pk) -> typing.Optional[int]',  'process_type': 'QbStrField(process_type) -> typing.Optional[str]',  'repository_content': 'QbDictField(repository_content) -> '                        'typing.Optional[dict[str, bytes]]',  'repository_metadata': 'QbDictField(repository_metadata) -> '                         'typing.Optional[typing.Dict[str, typing.Any]]',  'source': 'QbDictField(attributes.source.*) -> typing.Optional[dict]',  'user': 'QbNumericField(user) -> typing.Optional[int]',  'uuid': 'QbStrField(uuid) -> typing.Optional[str]'}

property filepath: str

Return the filepath.

Returns:

str

Path of the config file.

read_yaml() → dict

Convert yaml file to dictionary.

Returns:

dict

Returns the converted dictionary with the stored parameters.

set_file(file: str | Path, filename: str | None = None, **kwargs: Any) → None

Set the file for the node.

Parameters:

fileUnion[str, Path]

Absolute path to the file.

filenameOptional[str], optional

Name to be used for the file (defaults to the name of provided file).

Other Parameters:

**kwargsAny

Additional keyword arguments.

store_content(store_all: bool = False, skip: list = None) → dict

Store the content of the config file in the database.

Parameters:

store_allbool

Define if you want to store all the parameters or only the main ones.

skiplist

List of parameters that do not have to be stored.

Returns:

dict

Returns the converted dictionary with the stored parameters.

aiida_mlip.data.model module

Define Model Data type in AiiDA.

class aiida_mlip.data.model.ModelData(file: str | Path, architecture: str, filename: str | None = None, **kwargs: Any)

Bases: SinglefileData

Define Model Data type in AiiDA.

Parameters:

fileUnion[str, Path]

Absolute path to the file.

architecturestr

Architecture of the mlip model.

filenameOptional[str], optional

Name to be used for the file (defaults to the name of provided file).

Attributes:

architecturestr

Return the architecture.

model_hashstr

Return hash of the architecture.

Methods

set_file(file, filename=None, architecture=None, **kwargs)	Set the file for the node.
from_local(file, architecture, filename=None):	Create a ModelData instance from a local file.
from_uri(uri, architecture, filename=None, cache_dir=None, keep_file=False)	Download a file from a URI and save it as ModelData.

Other Parameters:

**kwargsAny

Additional keyword arguments.

__abstractmethods__ = frozenset({})

__annotations__ = {'_CLS_COLLECTION': 'Type[CollectionType]', '__plugin_type_string': 'ClassVar[str]', '__query_type_string': 'ClassVar[str]', '_export_format_replacements': 'Dict[str, str]', '_hash_ignored_attributes': 'Tuple[str, ...]', '_logger': 'AiidaLoggerType', '_updatable_attributes': 'Tuple[str, ...]'}

__init__(file: str | Path, architecture: str, filename: str | None = None, **kwargs: Any) → None

Initialize the ModelData object.

Parameters:

fileUnion[str, Path]

Absolute path to the file.

architecture[str]

Architecture of the mlip model.

filenameOptional[str], optional

Name to be used for the file (defaults to the name of provided file).

Other Parameters:

**kwargsAny

Additional keyword arguments.

__module__ = 'aiida_mlip.data.model'

__parameters__ = ()

_abc_impl = <_abc._abc_data object>

static _calculate_hash(file: str | Path) → str

Calculate the hash of a file.

Parameters:

fileUnion[str, Path]

Path to the file for which hash needs to be calculated.

Returns:

str

The SHA-256 hash of the file.

_logger: AiidaLoggerType = <Logger aiida_mlip.data.model.ModelData (WARNING)>

property architecture: str

Return the architecture.

Returns:

str

Architecture of the mlip model.

fields = {'attributes': 'QbDictField(attributes.*) -> typing.Optional[typing.Dict[str, '                'typing.Any]]',  'computer': 'QbNumericField(computer) -> typing.Optional[int]',  'content': "QbField(attributes.content) -> <class 'bytes'>",  'ctime': 'QbNumericField(ctime) -> typing.Optional[datetime.datetime]',  'description': 'QbStrField(description) -> typing.Optional[str]',  'extras': 'QbDictField(extras.*) -> typing.Optional[typing.Dict[str, '            'typing.Any]]',  'filename': 'QbStrField(attributes.filename) -> typing.Optional[str]',  'label': 'QbStrField(label) -> typing.Optional[str]',  'mtime': 'QbNumericField(mtime) -> typing.Optional[datetime.datetime]',  'node_type': 'QbStrField(node_type) -> typing.Optional[str]',  'pk': 'QbNumericField(pk) -> typing.Optional[int]',  'process_type': 'QbStrField(process_type) -> typing.Optional[str]',  'repository_content': 'QbDictField(repository_content) -> '                        'typing.Optional[dict[str, bytes]]',  'repository_metadata': 'QbDictField(repository_metadata) -> '                         'typing.Optional[typing.Dict[str, typing.Any]]',  'source': 'QbDictField(attributes.source.*) -> typing.Optional[dict]',  'user': 'QbNumericField(user) -> typing.Optional[int]',  'uuid': 'QbStrField(uuid) -> typing.Optional[str]'}

classmethod from_local(file: str | Path, architecture: str, filename: str | None = None)

Create a ModelData instance from a local file.

Parameters:

fileUnion[str, Path]

Path to the file.

architecture[str]

Architecture of the mlip model.

filenameOptional[str], optional

Name to be used for the file (defaults to the name of provided file).

Returns:

ModelData

A ModelData instance.

classmethod from_uri(uri: str, architecture: str, filename: str | None = 'tmp_file.model', cache_dir: str | Path | None = None, keep_file: bool | None = False)

Download a file from a URI and save it as ModelData.

Parameters:

uristr

URI of the file to download.

architecture[str]

Architecture of the mlip model.

filenameOptional[str], optional

Name to be used for the file defaults to tmp_file.model.

cache_dirOptional[Union[str, Path]], optional

Path to the folder where the file has to be saved (defaults to “~/.cache/mlips/”).

keep_fileOptional[bool], optional

True to keep the downloaded model, even if there are duplicates. (default: False, the file is deleted and only saved in the database).

Returns:

ModelData

A ModelData instance.

property model_hash: str

Return hash of the architecture.

Returns:

str

Hash of the MLIP model.

set_file(file: str | Path, filename: str | None = None, architecture: str | None = None, **kwargs: Any) → None

Set the file for the node.

Parameters:

fileUnion[str, Path]

Absolute path to the file.

filenameOptional[str], optional

Name to be used for the file (defaults to the name of provided file).

architectureOptional[str], optional

Architecture of the mlip model.

Other Parameters:

**kwargsAny

Additional keyword arguments.

Module contents

Data types for MLIPs calculations.