Initial commit: RoseTTAFold-All-Atom configured for Wes with Harbor images and s3:// paths

rf2aa/SE3Transformer/Dockerfile

@@ -0,0 +1,58 @@
+# Copyright (c) 2021, NVIDIA CORPORATION & AFFILIATES. All rights reserved.
+#
+# Permission is hereby granted, free of charge, to any person obtaining a
+# copy of this software and associated documentation files (the "Software"),
+# to deal in the Software without restriction, including without limitation
+# the rights to use, copy, modify, merge, publish, distribute, sublicense,
+# and/or sell copies of the Software, and to permit persons to whom the
+# Software is furnished to do so, subject to the following conditions:
+#
+# The above copyright notice and this permission notice shall be included in
+# all copies or substantial portions of the Software.
+#
+# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
+# THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
+# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
+# DEALINGS IN THE SOFTWARE.
+#
+# SPDX-FileCopyrightText: Copyright (c) 2021 NVIDIA CORPORATION & AFFILIATES
+# SPDX-License-Identifier: MIT
+
+# run docker daemon with --default-runtime=nvidia for GPU detection during build
+# multistage build for DGL with CUDA and FP16
+
+ARG FROM_IMAGE_NAME=nvcr.io/nvidia/pytorch:21.07-py3
+
+FROM ${FROM_IMAGE_NAME} AS dgl_builder
+
+ENV DEBIAN_FRONTEND=noninteractive
+RUN apt-get update \
+    && apt-get install -y git build-essential python3-dev make cmake \
+    && rm -rf /var/lib/apt/lists/*
+WORKDIR /dgl
+RUN git clone --branch v0.7.0 --recurse-submodules --depth 1 https://github.com/dmlc/dgl.git .
+RUN sed -i 's/"35 50 60 70"/"60 70 80"/g' cmake/modules/CUDA.cmake
+WORKDIR build
+RUN cmake -DUSE_CUDA=ON -DUSE_FP16=ON ..
+RUN make -j8
+
+
+FROM ${FROM_IMAGE_NAME}
+
+RUN rm -rf /workspace/*
+WORKDIR /workspace/se3-transformer
+
+# copy built DGL and install it
+COPY --from=dgl_builder /dgl ./dgl
+RUN cd dgl/python && python setup.py install && cd ../.. && rm -rf dgl
+
+ADD requirements.txt .
+RUN pip install --no-cache-dir --upgrade --pre pip
+RUN pip install --no-cache-dir -r requirements.txt
+ADD . .
+
+ENV DGLBACKEND=pytorch
+ENV OMP_NUM_THREADS=1