core.components.calculate.calculate_runner

core.components.calculate.calculate_runner#

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Attributes#

R

Classes#

CalculateRunner

Runner to run calculations/predictions using an ASE-like calculator and save results to file.

Module Contents#

core.components.calculate.calculate_runner.R#
class core.components.calculate.calculate_runner.CalculateRunner(calculator: ase.calculators.Calculator, input_data: collections.abc.Sequence)#

Bases: fairchem.core.components.runner.Runner

Runner to run calculations/predictions using an ASE-like calculator and save results to file.

Note

When running with the fairchemv2 cli, the job_config and attribute is set at runtime to those given in the config file.

See the Runner interface class for implementation details.

job_config#

a managed attribute that gives access to the job config

Type:

DictConfig

result_glob_pattern#

glob pattern of results written to file

Type:

str

result_glob_pattern: ClassVar[str] = '*'#
_calculator#
_input_data#
property calculator: ase.calculators.Calculator#

Get the calculator instance.

Returns:

The ASE-like calculator used for calculations

Return type:

Calculator

property input_data: collections.abc.Sequence#

Get the input data.

Returns:

The input data to be processed

Return type:

Sequence

abstract calculate(job_num: int = 0, num_jobs: int = 1) → R#

Run any calculation using an ASE like Calculator.

Parameters:

  • job_num (int, optional) – Current job number in array job. Defaults to 0.

  • num_jobs (int, optional) – Total number of jobs in array. Defaults to 1.

Returns:

Results of the calculation

Return type:

R

abstract write_results(results: R, results_dir: str, job_num: int = 0, num_jobs: int = 1) → None#

Write results to file in results_dir.

Parameters:

  • results (R) – Results from the calculation

  • results_dir (str) – Directory to write results to

  • job_num (int, optional) – Current job number in array job. Defaults to 0.

  • num_jobs (int, optional) – Total number of jobs in array. Defaults to 1.

abstract save_state(checkpoint_location: str, is_preemption: bool = False) → bool#

Save the current state of the calculation to a checkpoint.

Parameters:

  • checkpoint_location (str) – Location to save the checkpoint

  • is_preemption (bool, optional) – Whether this save is due to preemption. Defaults to False.

Returns:

True if state was successfully saved, False otherwise

Return type:

bool

abstract load_state(checkpoint_location: str | None) → None#

Load a previously saved state from a checkpoint.

Parameters:

checkpoint_location (str | None) – Location of the checkpoint to load, or None if no checkpoint

run()#

Run the actual calculation and save results.

Creates the results directory if it doesn’t exist, runs the calculation, and writes the results to the specified directory.

Note

Re-implementing this method in derived classes is discouraged.

Contents