core.components.calculate.adsorption_singlepoint_runner

core.components.calculate.adsorption_singlepoint_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.

Classes#

AdsorptionSinglePointRunner

Singlepoint evaluator for OC20 Adsorption systems

Module Contents#

class core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner(calculator: ase.calculators.calculator.Calculator, input_data: fairchem.core.datasets.AseDBDataset, evaluate_total_energy: bool = False, adsorption_energy_model: bool = False)#

Bases: fairchem.core.components.calculate.CalculateRunner

Singlepoint evaluator for OC20 Adsorption systems

OC20 originally reported adsorption energies. This runner provides the ability to compute adsorption energy S2EF numbers by referencing to the provided slab atoms object. Total energy S2EF evaluations are also possible.

result_glob_pattern: ClassVar[str] = 'adsorption-singlepoint_*-*.json.gz'#
evaluate_total_energy#
adsorption_energy_model#
calculate(job_num: int = 0, num_jobs: int = 1) → list[dict[str, Any]]#
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:

list[dict[str, Any]] - List of dictionaries containing calculation results

write_results(results: list[dict[str, Any]], results_dir: str, job_num: int = 0, num_jobs: int = 1) → None#

Write calculation results to a compressed JSON file.

Parameters:

  • results – List of dictionaries containing elastic properties

  • results_dir – Directory path where results will be saved

  • job_num – Index of the current job

  • num_jobs – Total number of jobs

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

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

Contents