RoseTTAFold-All-Atom/rf2aa/SE3Transformer/se3_transformer/runtime/utils.py

# Copyright (c) 2021, NVIDIA CORPORATION & AFFILIATES. All rights reserved.
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# SPDX-FileCopyrightText: Copyright (c) 2021 NVIDIA CORPORATION & AFFILIATES
# SPDX-License-Identifier: MIT

import argparse
import ctypes
import logging
import os
import random
from functools import wraps
from typing import Union, List, Dict

import numpy as np
import torch
import torch.distributed as dist
from torch import Tensor


def aggregate_residual(feats1, feats2, method: str):
    """ Add or concatenate two fiber features together. If degrees don't match, will use the ones of feats2. """
    if method in ['add', 'sum']:
        return {k: (v + feats1[k]) if k in feats1 else v for k, v in feats2.items()}
    elif method in ['cat', 'concat']:
        return {k: torch.cat([v, feats1[k]], dim=1) if k in feats1 else v for k, v in feats2.items()}
    else:
        raise ValueError('Method must be add/sum or cat/concat')


def degree_to_dim(degree: int) -> int:
    return 2 * degree + 1


def unfuse_features(features: Tensor, degrees: List[int]) -> Dict[str, Tensor]:
    return dict(zip(map(str, degrees), features.split([degree_to_dim(deg) for deg in degrees], dim=-1)))


def str2bool(v: Union[bool, str]) -> bool:
    if isinstance(v, bool):
        return v
    if v.lower() in ('yes', 'true', 't', 'y', '1'):
        return True
    elif v.lower() in ('no', 'false', 'f', 'n', '0'):
        return False
    else:
        raise argparse.ArgumentTypeError('Boolean value expected.')


def to_cuda(x):
    """ Try to convert a Tensor, a collection of Tensors or a DGLGraph to CUDA """
    if isinstance(x, Tensor):
        return x.cuda(non_blocking=True)
    elif isinstance(x, tuple):
        return (to_cuda(v) for v in x)
    elif isinstance(x, list):
        return [to_cuda(v) for v in x]
    elif isinstance(x, dict):
        return {k: to_cuda(v) for k, v in x.items()}
    else:
        # DGLGraph or other objects
        return x.to(device=torch.cuda.current_device())


def get_local_rank() -> int:
    return int(os.environ.get('LOCAL_RANK', 0))


def init_distributed() -> bool:
    world_size = int(os.environ.get('WORLD_SIZE', 1))
    distributed = world_size > 1
    if distributed:
        backend = 'nccl' if torch.cuda.is_available() else 'gloo'
        dist.init_process_group(backend=backend, init_method='env://')
        if backend == 'nccl':
            torch.cuda.set_device(get_local_rank())
        else:
            logging.warning('Running on CPU only!')
        assert torch.distributed.is_initialized()
    return distributed


def increase_l2_fetch_granularity():
    # maximum fetch granularity of L2: 128 bytes
    _libcudart = ctypes.CDLL('libcudart.so')
    # set device limit on the current device
    # cudaLimitMaxL2FetchGranularity = 0x05
    pValue = ctypes.cast((ctypes.c_int * 1)(), ctypes.POINTER(ctypes.c_int))
    _libcudart.cudaDeviceSetLimit(ctypes.c_int(0x05), ctypes.c_int(128))
    _libcudart.cudaDeviceGetLimit(pValue, ctypes.c_int(0x05))
    assert pValue.contents.value == 128


def seed_everything(seed):
    seed = int(seed)
    random.seed(seed)
    np.random.seed(seed)
    torch.manual_seed(seed)
    torch.cuda.manual_seed_all(seed)


def rank_zero_only(fn):
    @wraps(fn)
    def wrapped_fn(*args, **kwargs):
        if not dist.is_initialized() or dist.get_rank() == 0:
            return fn(*args, **kwargs)

    return wrapped_fn


def using_tensor_cores(amp: bool) -> bool:
    major_cc, minor_cc = torch.cuda.get_device_capability()
    return (amp and major_cc >= 7) or major_cc >= 8