# SPDX-FileCopyrightText: Copyright (c) 2023 - 2025 NVIDIA CORPORATION & AFFILIATES. # SPDX-FileCopyrightText: All rights reserved. # SPDX-License-Identifier: Apache-2.0 # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. import warnings from types import NoneType from typing import Any, List, Optional, TypeAlias import torch from torch import Tensor try: import dgl from dgl import DGLGraph except ImportError: warnings.warn( "CuGraphCSC requires the DGL library. DGL library will soon be deprecated.", DeprecationWarning, ) DGLGraph: TypeAlias = NoneType try: from typing import Self except ImportError: # for Python versions < 3.11 from typing_extensions import Self from physicsnemo.distributed import DistributedManager from physicsnemo.models.gnn_layers import ( DistributedGraph, GraphPartition, partition_graph_by_coordinate_bbox, ) try: from pylibcugraphops.pytorch import BipartiteCSC, StaticCSC USE_CUGRAPHOPS = True except ImportError: StaticCSC = None BipartiteCSC = None USE_CUGRAPHOPS = False class CuGraphCSC: """Constructs a CuGraphCSC object which is a generic graph object wrapping typical fields of the CSC representation. It is intended for easy handling of the dedicated graph structures required to call into the optimized cugraph-ops routines and is a convenience wrapper around a partioned graph in a distributed setting. In the latter case, a conversion to DGL compatible structures is possible. Parameters ---------- offsets : Tensor The offsets tensor. indices : Tensor The indices tensor. num_src_nodes : int The number of source nodes. num_dst_nodes : int The number of destination nodes. ef_indices : Optional[Tensor], optional The edge feature indices tensor, by default None. These can be used if you want to keep edge-input originally indexed over COO-indices instead of permuting it such that they can be indexed by CSC-indices. reverse_graph_bwd : bool, optional Whether to reverse the graph for the backward pass, by default True cache_graph : bool, optional Whether to cache graph structures when wrapping offsets and indices to the corresponding cugraph-ops graph types. If graph change in each iteration, set to False, by default True. partition_size : int, default=1 Number of process groups across which graph is distributed. If equal to 1, the model is run in a normal Single-GPU congiguration. For details on how the graph is partitioned, see ``DistributedGraph``. partition_group_name : str, default=None Name of process group across which graph is distributed. If partition_size is set to 1, the model is run in a normal Single-GPU configuration and the specification of a process group is not necessary. If partitition_size > 1, passing no process group name leads to a parallelism across the default process group. Otherwise, the group size of a process group is expected to match partition_size. """ def __init__( self, offsets: Tensor, indices: Tensor, num_src_nodes: int, num_dst_nodes: int, ef_indices: Optional[Tensor] = None, reverse_graph_bwd: bool = True, cache_graph: bool = True, partition_size: Optional[int] = -1, partition_group_name: Optional[str] = None, graph_partition: Optional[GraphPartition] = None, ) -> None: self.offsets = offsets self.indices = indices self.num_src_nodes = num_src_nodes self.num_dst_nodes = num_dst_nodes self.ef_indices = ef_indices self.reverse_graph_bwd = reverse_graph_bwd self.cache_graph = cache_graph # cugraph-ops structures self.bipartite_csc = None self.static_csc = None # dgl graph self.dgl_graph = None self.is_distributed = False self.dist_csc = None if partition_size <= 1: self.is_distributed = False return if self.ef_indices is not None: raise AssertionError( "DistributedGraph does not support mapping CSC-indices to COO-indices." ) self.dist_graph = DistributedGraph( self.offsets, self.indices, partition_size, partition_group_name, graph_partition=graph_partition, ) # overwrite graph information with local graph after distribution self.offsets = self.dist_graph.graph_partition.local_offsets self.indices = self.dist_graph.graph_partition.local_indices self.num_src_nodes = self.dist_graph.graph_partition.num_local_src_nodes self.num_dst_nodes = self.dist_graph.graph_partition.num_local_dst_nodes self.is_distributed = True @staticmethod def from_dgl( graph: DGLGraph, partition_size: int = 1, partition_group_name: Optional[str] = None, partition_by_bbox: bool = False, src_coordinates: Optional[torch.Tensor] = None, dst_coordinates: Optional[torch.Tensor] = None, coordinate_separators_min: Optional[List[List[Optional[float]]]] = None, coordinate_separators_max: Optional[List[List[Optional[float]]]] = None, ): # pragma: no cover # DGL changed their APIs w.r.t. how sparse formats can be accessed # this here is done to support both versions if hasattr(graph, "adj_tensors"): offsets, indices, edge_perm = graph.adj_tensors("csc") elif hasattr(graph, "adj_sparse"): offsets, indices, edge_perm = graph.adj_sparse("csc") else: raise ValueError("Passed graph object doesn't support conversion to CSC.") n_src_nodes, n_dst_nodes = (graph.num_src_nodes(), graph.num_dst_nodes()) graph_partition = None if partition_by_bbox and partition_size > 1: dist_manager = DistributedManager() partition_rank = dist_manager.group_rank(name=partition_group_name) graph_partition = partition_graph_by_coordinate_bbox( offsets.to(dtype=torch.int64), indices.to(dtype=torch.int64), src_coordinates=src_coordinates, dst_coordinates=dst_coordinates, coordinate_separators_min=coordinate_separators_min, coordinate_separators_max=coordinate_separators_max, partition_size=partition_size, partition_rank=partition_rank, device=dist_manager.device, ) graph_csc = CuGraphCSC( offsets.to(dtype=torch.int64), indices.to(dtype=torch.int64), n_src_nodes, n_dst_nodes, partition_size=partition_size, partition_group_name=partition_group_name, graph_partition=graph_partition, ) return graph_csc, edge_perm def get_src_node_features_in_partition( self, global_src_feat: torch.Tensor, scatter_features: bool = False, src_rank: int = 0, ) -> torch.Tensor: """ Get local chunk of global source node features for each rank corresponding to its rank in the process group across which the graph is partitioned. """ if self.is_distributed: # pragma: no cover return self.dist_graph.get_src_node_features_in_partition( global_src_feat, scatter_features=scatter_features, src_rank=src_rank ) return global_src_feat def get_src_node_features_in_local_graph( self, local_src_feat: torch.Tensor ) -> torch.Tensor: """ Get all source node features on all ranks from all other ranks which are requires for the neighborhood definition in the local graph. ``local_src_feat`` here corresponds to the local chunk of the global source node features on each rank corresponding to its rank in the process group across which the graph is partitioned. After this primitive, any message passing routine should have all necessary tensors to work on the corresponding local graph according to the partition rank. """ if self.is_distributed: # pragma: no cover return self.dist_graph.get_src_node_features_in_local_graph(local_src_feat) return local_src_feat def get_dst_node_features_in_partition( self, global_dst_feat: torch.Tensor, scatter_features: bool = False, src_rank: int = 0, ) -> torch.Tensor: """ Get local chunk of global destination node features for each rank corresponding to its rank in the process group across which the graph is partitioned. """ if self.is_distributed: # pragma: no cover return self.dist_graph.get_dst_node_features_in_partition( global_dst_feat, scatter_features=scatter_features, src_rank=src_rank ) return global_dst_feat def get_edge_features_in_partition( self, global_efeat: torch.Tensor, scatter_features: bool = False, src_rank: int = 0, ) -> torch.Tensor: """ Get local chunk of global edge features for each rank corresponding to its rank in the process group across which the graph is partitioned. """ if self.is_distributed: # pragma: no cover return self.dist_graph.get_edge_features_in_partition( global_efeat, scatter_features=scatter_features, src_rank=src_rank ) return global_efeat def get_global_src_node_features( self, local_nfeat: torch.Tensor, get_on_all_ranks: bool = True, dst_rank: int = 0, ) -> torch.Tensor: """ Based on local source node features on each rank corresponding to its rank in the process group across which the graph is partitioned, get the global node features either on all group ranks or on group rank 0. """ if self.is_distributed: # pragma: no cover return self.dist_graph.get_global_src_node_features( local_nfeat, get_on_all_ranks, dst_rank=dst_rank, ) return local_nfeat def get_global_dst_node_features( self, local_nfeat: torch.Tensor, get_on_all_ranks: bool = True, dst_rank: int = 0, ) -> torch.Tensor: """ Based on local destination node features on each rank corresponding to its rank in the process group across which the graph is partitioned, get the global node features either on all group ranks or on group rank 0. """ if self.is_distributed: # pragma: no cover return self.dist_graph.get_global_dst_node_features( local_nfeat, get_on_all_ranks, dst_rank=dst_rank, ) return local_nfeat def get_global_edge_features( self, local_efeat: torch.Tensor, get_on_all_ranks: bool = True, dst_rank: int = 0, ) -> torch.Tensor: """ Based on local edge features on each rank corresponding to its rank in the process group across which the graph is partitioned, get the global edge features either on all group ranks or on group rank 0. """ if self.is_distributed: # pragma: no cover return self.dist_graph.get_global_edge_features( local_efeat, get_on_all_ranks, dst_rank=dst_rank, ) return local_efeat def to(self, *args: Any, **kwargs: Any) -> Self: """Moves the object to the specified device, dtype, or format and returns the updated object. Parameters ---------- *args : Any Positional arguments to be passed to the `torch._C._nn._parse_to` function. **kwargs : Any Keyword arguments to be passed to the `torch._C._nn._parse_to` function. Returns ------- NodeBlockCUGO The updated object after moving to the specified device, dtype, or format. """ device, dtype, _, _ = torch._C._nn._parse_to(*args, **kwargs) if dtype not in ( None, torch.int32, torch.int64, ): raise TypeError( f"Invalid dtype, expected torch.int32 or torch.int64, got {dtype}." ) self.offsets = self.offsets.to(device=device, dtype=dtype) self.indices = self.indices.to(device=device, dtype=dtype) if self.ef_indices is not None: self.ef_indices = self.ef_indices.to(device=device, dtype=dtype) return self def to_bipartite_csc(self, dtype=None) -> BipartiteCSC: """Converts the graph to a bipartite CSC graph. Parameters ---------- dtype : torch.dtype, optional The dtype of the graph, by default None Returns ------- BipartiteCSC The bipartite CSC graph. """ if not (USE_CUGRAPHOPS): raise RuntimeError( "Conversion failed, expected cugraph-ops to be installed." ) if not self.offsets.is_cuda: raise RuntimeError("Expected the graph structures to reside on GPU.") if self.bipartite_csc is None or not self.cache_graph: # Occassionally, we have to watch out for the IdxT type # of offsets and indices. Technically, they are only relevant # for storing node and edge indices. However, they are also used # to index pointers in the underlying kernels (for now). This means # that depending on the data dimension, one has to rely on int64 # for the indices despite int32 technically being enough to store the # graph. This will be improved in cugraph-ops-23.06. Until then, allow # the change of dtype. graph_offsets = self.offsets graph_indices = self.indices graph_ef_indices = self.ef_indices if dtype is not None: graph_offsets = self.offsets.to(dtype=dtype) graph_indices = self.indices.to(dtype=dtype) if self.ef_indices is not None: graph_ef_indices = self.ef_indices.to(dtype=dtype) graph = BipartiteCSC( graph_offsets, graph_indices, self.num_src_nodes, graph_ef_indices, reverse_graph_bwd=self.reverse_graph_bwd, ) self.bipartite_csc = graph return self.bipartite_csc def to_static_csc(self, dtype=None) -> StaticCSC: """Converts the graph to a static CSC graph. Parameters ---------- dtype : torch.dtype, optional The dtype of the graph, by default None Returns ------- StaticCSC The static CSC graph. """ if not (USE_CUGRAPHOPS): raise RuntimeError( "Conversion failed, expected cugraph-ops to be installed." ) if not self.offsets.is_cuda: raise RuntimeError("Expected the graph structures to reside on GPU.") if self.static_csc is None or not self.cache_graph: # Occassionally, we have to watch out for the IdxT type # of offsets and indices. Technically, they are only relevant # for storing node and edge indices. However, they are also used # to index pointers in the underlying kernels (for now). This means # that depending on the data dimension, one has to rely on int64 # for the indices despite int32 technically being enough to store the # graph. This will be improved in cugraph-ops-23.06. Until then, allow # the change of dtype. graph_offsets = self.offsets graph_indices = self.indices graph_ef_indices = self.ef_indices if dtype is not None: graph_offsets = self.offsets.to(dtype=dtype) graph_indices = self.indices.to(dtype=dtype) if self.ef_indices is not None: graph_ef_indices = self.ef_indices.to(dtype=dtype) graph = StaticCSC( graph_offsets, graph_indices, graph_ef_indices, ) self.static_csc = graph return self.static_csc def to_dgl_graph(self) -> DGLGraph: # pragma: no cover """Converts the graph to a DGLGraph. This can be useful if e.g. one wants to operate on a distributed graph in PhysicsNeMo which assumes a simple CSC structure, but has only implemented GNN primitives in a DGL backend. Returns ------- DGLGraph The DGLGraph created from the given object in CSC format. """ if self.dgl_graph is None or not self.cache_graph: if self.ef_indices is not None: raise AssertionError("ef_indices is not supported.") graph_offsets = self.offsets dst_degree = graph_offsets[1:] - graph_offsets[:-1] src_indices = self.indices dst_indices = torch.arange( 0, graph_offsets.size(0) - 1, dtype=graph_offsets.dtype, device=graph_offsets.device, ) dst_indices = torch.repeat_interleave(dst_indices, dst_degree, dim=0) # labels not important here self.dgl_graph = dgl.heterograph( {("src", "src2dst", "dst"): ("coo", (src_indices, dst_indices))}, idtype=torch.int32, ) return self.dgl_graph