core.components.calculate.pairwise_ct_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

PairwiseCountRunner

Perform a single point calculation of several structures/molecules.

Functions

count_pairs(tensor[, max_value])

Module Contents

core.components.calculate.pairwise_ct_runner.count_pairs(tensor, max_value=100)

class core.components.calculate.pairwise_ct_runner.PairwiseCountRunner(dataset_cfg='/checkpoint/ocp/shared/pairwise_data/preview_config.yaml', ds_name='omat', radius=3.5, portion=0.01)

Bases: fairchem.core.components.runner.Runner

Perform a single point calculation of several structures/molecules.

This class handles the single point calculation of atomic structures using a specified calculator, processes the input data in chunks, and saves the results.

dataset_cfg

ds_name

radius

portion

run()

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

load_state(checkpoint_location: str | None) → None