From b0bd1c6428a74d0cd49c6015f201a7eef545390f Mon Sep 17 00:00:00 2001
From: Saurav Maheshkar <sauravvmaheshkar@gmail.com>
Date: Tue, 5 Jul 2022 00:12:42 +0530
Subject: [PATCH 1/2] Add opencontainers image-spec to `Dockerfile`

---
 docker/Dockerfile | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/docker/Dockerfile b/docker/Dockerfile
index f8b24a03..952009af 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -1,8 +1,15 @@
 FROM pytorch/pytorch:1.8.1-cuda11.1-cudnn8-devel
 
+# metainformation
+LABEL org.opencontainers.image.version = "0.1.3"
+LABEL org.opencontainers.image.authors = "TorchDrug Team"
+LABEL org.opencontainers.image.source = "https://github.com/DeepGraphLearning/torchdrug"
+LABEL org.opencontainers.image.licenses = "Apache License 2.0"
+LABEL org.opencontainers.image.base.name="docker.io/pytorch/pytorch:1.8.1-cuda11.1-cudnn8-devel"
+
 RUN apt-get update && \
     apt-get install -y libxrender1 && \
     rm -rf /var/lib/apt/lists/*
 
 RUN pip install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.8.1+cu111.html  && \
-    pip install torchdrug
\ No newline at end of file
+    pip install torchdrug

From 4a84795a684bb9cabc8b7ca426b27838d5920b40 Mon Sep 17 00:00:00 2001
From: Estefania Ojeda <estefaniaojeda@pop-os.localdomain>
Date: Mon, 18 Jul 2022 10:42:47 -0400
Subject: [PATCH 2/2] Modified requirements to fix installation from source in
 Python3.8

---
 requirements.txt  | 10 ----------
 requirements.yaml | 21 +++++++++++++++++++++
 2 files changed, 21 insertions(+), 10 deletions(-)
 delete mode 100644 requirements.txt
 create mode 100644 requirements.yaml

diff --git a/requirements.txt b/requirements.txt
deleted file mode 100644
index 683eb652..00000000
--- a/requirements.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-torch>=1.8.0
-torch-scatter>=2.0.8
-decorator
-numpy>=1.11
-rdkit-pypi
-matplotlib
-tqdm
-networkx
-ninja
-jinja2
\ No newline at end of file
diff --git a/requirements.yaml b/requirements.yaml
new file mode 100644
index 00000000..37ffe2bd
--- /dev/null
+++ b/requirements.yaml
@@ -0,0 +1,21 @@
+name: torchdrug-env
+channels:
+  - conda-forge
+  - defaults
+  - pyg
+dependencies:
+  - python=3.8
+  - decorator
+  - numpy>=1.11
+  - rdkit
+  - matplotlib
+  - tqdm
+  - networkx
+  - ninja
+  - jinja2
+  - pip
+  - torch-scatter>=2.0.8
+
+  # pip only
+  - pip:
+    - torch==1.5.0