From b77535a0f6628c6111c0aa6c0b7e76aec87921b5 Mon Sep 17 00:00:00 2001 From: kexinhuang12345 Date: Fri, 14 May 2021 17:58:13 -0400 Subject: [PATCH] 0.1.3 fix a bug to integrate gpus for dgl models --- DeepPurpose/encoders.py | 4 ++++ setup.py | 2 +- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/DeepPurpose/encoders.py b/DeepPurpose/encoders.py index 87a6c0a..a3b6dc4 100644 --- a/DeepPurpose/encoders.py +++ b/DeepPurpose/encoders.py @@ -351,6 +351,7 @@ def __init__(self, in_feats, hidden_feats=None, max_degree = None, activation=No self.transform = nn.Linear(predictor_hidden_size * 2, predictor_dim) def forward(self, bg): + bg = bg.to(device) feats = bg.ndata.pop('h') node_feats = self.gnn(bg, feats) node_feats = self.node_to_graph(node_feats) @@ -373,6 +374,7 @@ def __init__(self, predictor_dim=None): self.transform = nn.Linear(300, predictor_dim) def forward(self, bg): + bg = bg.to(device) node_feats = [ bg.ndata.pop('atomic_number'), bg.ndata.pop('chirality_type') @@ -400,6 +402,7 @@ def __init__(self, predictor_dim=None): self.transform = nn.Linear(300, predictor_dim) def forward(self, bg): + bg = bg.to(device) node_feats = [ bg.ndata.pop('atomic_number'), bg.ndata.pop('chirality_type') @@ -432,6 +435,7 @@ def __init__(self, node_feat_size, edge_feat_size, num_layers = 2, num_timesteps self.transform = nn.Linear(graph_feat_size, predictor_dim) def forward(self, bg): + bg = bg.to(device) node_feats = bg.ndata.pop('h') edge_feats = bg.edata.pop('e') diff --git a/setup.py b/setup.py index ddf2470..2fde5f8 100644 --- a/setup.py +++ b/setup.py @@ -15,7 +15,7 @@ def readme(): name="DeepPurpose", packages = ['DeepPurpose'], package_data={'DeepPurpose': ['ESPF/*']}, - version="0.1.2", + version="0.1.3", author="Kexin Huang, Tianfan Fu", license="BSD-3-Clause", author_email="kexinhuang@hsph.harvard.edu",