aiida_mlip.parsers package

Submodules

aiida_mlip.parsers.base_parser module

Parsers provided by aiida_mlip.

class aiida_mlip.parsers.base_parser.BaseParser(node: ProcessNode)

Bases: Parser

Parser class for parsing output of calculation.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

Methods

__init__(node: aiida.orm.nodes.process.process.ProcessNode)	Initialize the BaseParser instance.
parse(**kwargs: Any) -> int:	Parse outputs, store results in the database.

Returns:

int

An exit code.

Raises:

exceptions.ParsingError

If the ProcessNode being passed was not produced by a Base Calcjob.

__abstractmethods__ = frozenset({})

__annotations__ = {'CACHE_VERSION': 'int | None'}

__init__(node: ProcessNode)

Check that the ProcessNode being passed was produced by a Base Calcjob.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

__module__ = 'aiida_mlip.parsers.base_parser'

_abc_impl = <_abc._abc_data object>

parse(**kwargs) → int

Parse outputs, store results in the database.

Parameters:

**kwargsAny

Any keyword arguments.

Returns:

int

An exit code.

aiida_mlip.parsers.descriptors_parser module

Parsers provided by aiida_mlip.

class aiida_mlip.parsers.descriptors_parser.DescriptorsParser(node: ProcessNode)

Bases: SPParser

Parser class for parsing output of descriptors calculation.

Inherits from SPParser.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

Raises:

exceptions.ParsingError

If the ProcessNode being passed was not produced by a DescriptorsCalc.

__abstractmethods__ = frozenset({})

__annotations__ = {'CACHE_VERSION': 'int | None'}

__init__(node: ProcessNode)

Check that the ProcessNode being passed was produced by a Descriptors.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

__module__ = 'aiida_mlip.parsers.descriptors_parser'

_abc_impl = <_abc._abc_data object>

aiida_mlip.parsers.md_parser module

MD parser.

class aiida_mlip.parsers.md_parser.MDParser(node: ProcessNode)

Bases: BaseParser

Parser class for parsing output of molecular dynamics simulation.

Inherits from SPParser.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

Methods

parse(**kwargs: Any) -> int:

Parse outputs, store results in the database.

Returns:

int

An exit code.

Raises:

exceptions.ParsingError

If the ProcessNode being passed was not produced by a MD.

__abstractmethods__ = frozenset({})

__annotations__ = {'CACHE_VERSION': 'int | None'}

__init__(node: ProcessNode)

Check that the ProcessNode being passed was produced by a MD.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

__module__ = 'aiida_mlip.parsers.md_parser'

_abc_impl = <_abc._abc_data object>

parse(**kwargs) → ExitCode

Parse outputs, store results in the database.

Parameters:

**kwargsAny

Any keyword arguments.

Returns:

int

An exit code.

aiida_mlip.parsers.opt_parser module

Geom optimisation parser.

class aiida_mlip.parsers.opt_parser.GeomOptParser(node: ProcessNode)

Bases: SPParser

Parser class for parsing output of geometry optimisation calculation.

Inherits from SPParser.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

Methods

parse(**kwargs: Any) -> int:

Parse outputs, store results in the database.

Returns:

int

An exit code.

Raises:

exceptions.ParsingError

If the ProcessNode being passed was not produced by a GeomOpt.

__abstractmethods__ = frozenset({})

__annotations__ = {'CACHE_VERSION': 'int | None'}

__init__(node: ProcessNode)

Check that the ProcessNode being passed was produced by a GeomOpt.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

__module__ = 'aiida_mlip.parsers.opt_parser'

_abc_impl = <_abc._abc_data object>

parse(**kwargs) → ExitCode

Parse outputs, store results in the database.

Parameters:

**kwargsAny

Any keyword arguments.

Returns:

int

An exit code.

aiida_mlip.parsers.sp_parser module

Parsers provided by aiida_mlip.

class aiida_mlip.parsers.sp_parser.SPParser(node: ProcessNode)

Bases: BaseParser

Parser class for parsing output of calculation.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

Methods

__init__(node: aiida.orm.nodes.process.process.ProcessNode)	Initialize the SPParser instance.
parse(**kwargs: Any) -> int:	Parse outputs, store results in the database.

Returns:

int

An exit code.

Raises:

exceptions.ParsingError

If the ProcessNode being passed was not produced by a SinglepointCalc.

__abstractmethods__ = frozenset({})

__annotations__ = {'CACHE_VERSION': 'int | None'}

__init__(node: ProcessNode)

Check that the ProcessNode being passed was produced by a Singlepoint.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

__module__ = 'aiida_mlip.parsers.sp_parser'

_abc_impl = <_abc._abc_data object>

parse(**kwargs) → int

Parse outputs, store results in the database.

Parameters:

**kwargsAny

Any keyword arguments.

Returns:

int

An exit code.

aiida_mlip.parsers.train_parser module

Parser for mlip train.

class aiida_mlip.parsers.train_parser.TrainParser(node: ProcessNode)

Bases: Parser

Parser class for parsing output of calculation.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

Methods

__init__(node: aiida.orm.nodes.process.process.ProcessNode)	Initialize the TrainParser instance.
parse(**kwargs: Any) -> int:	Parse outputs, store results in the database.
_get_remote_dirs(mlip_dict: [str, Any]) -> [str, Path]:	Get the remote directories based on mlip config file.
_validate_retrieved_files(output_filename: str, model_name: str) -> bool:	Validate that the expected files have been retrieved.
_save_models(model_output: Path, compiled_model_output: Path) -> None:	Save model and compiled model as outputs.
_parse_results(result_name: Path) -> None:	Parse the results file and store the results dictionary.
_save_folders(remote_dirs: [str, Path]) -> None:	Save log and checkpoint folders as outputs.

Returns:

int

An exit code.

Raises:

exceptions.ParsingError

If the ProcessNode being passed was not produced by a Train Calcjob.

__abstractmethods__ = frozenset({})

__annotations__ = {'CACHE_VERSION': 'int | None'}

__init__(node: ProcessNode)

Initialize the TrainParser instance.

Parameters:

nodeaiida.orm.nodes.process.process.ProcessNode

ProcessNode of calculation.

__module__ = 'aiida_mlip.parsers.train_parser'

_abc_impl = <_abc._abc_data object>

_get_remote_dirs(mlip_dict: dict) → dict

Get the remote directories based on mlip config file.

Parameters:

mlip_dictdict

Dictionary containing mlip config file.

Returns:

dict

Dictionary of remote directories.

_parse_results(result_name: Path) → None

Parse the results file and store the results dictionary.

Parameters:

result_namePath

Path to the result file.

_save_folders(remote_dirs: dict) → None

Save log and checkpoint folders as outputs.

Parameters:

remote_dirsdict

Dictionary of remote folders.

_save_models(model_output: Path, compiled_model_output: Path) → None

Save model and compiled model as outputs.

Parameters:

model_outputPath

Path to the model output file.

compiled_model_outputPath

Path to the compiled model output file.

_validate_retrieved_files(output_filename: str, model_name: str) → bool

Validate that the expected files have been retrieved.

Parameters:

output_filenamestr

The expected output filename.

model_namestr

The name of the model as found in the config file key name.

Returns:

bool

True if the expected files are retrieved, False otherwise.

parse(**kwargs: Any) → int

Parse outputs and store results in the database.

Parameters:

**kwargsAny

Any keyword arguments.

Returns:

int

An exit code.

Module contents

Parsers for calculations.