mirror of
https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git
synced 2024-11-14 22:33:58 +00:00
59 lines
2.2 KiB
Docker
59 lines
2.2 KiB
Docker
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# Copyright (c) 2021, NVIDIA CORPORATION & AFFILIATES. All rights reserved.
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#
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# Permission is hereby granted, free of charge, to any person obtaining a
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# copy of this software and associated documentation files (the "Software"),
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# to deal in the Software without restriction, including without limitation
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# the rights to use, copy, modify, merge, publish, distribute, sublicense,
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# and/or sell copies of the Software, and to permit persons to whom the
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# Software is furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in
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# all copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
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# THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
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# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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# DEALINGS IN THE SOFTWARE.
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#
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# SPDX-FileCopyrightText: Copyright (c) 2021 NVIDIA CORPORATION & AFFILIATES
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# SPDX-License-Identifier: MIT
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# run docker daemon with --default-runtime=nvidia for GPU detection during build
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# multistage build for DGL with CUDA and FP16
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ARG FROM_IMAGE_NAME=nvcr.io/nvidia/pytorch:21.07-py3
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FROM ${FROM_IMAGE_NAME} AS dgl_builder
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ENV DEBIAN_FRONTEND=noninteractive
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RUN apt-get update \
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&& apt-get install -y git build-essential python3-dev make cmake \
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&& rm -rf /var/lib/apt/lists/*
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WORKDIR /dgl
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RUN git clone --branch v0.7.0 --recurse-submodules --depth 1 https://github.com/dmlc/dgl.git .
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RUN sed -i 's/"35 50 60 70"/"60 70 80"/g' cmake/modules/CUDA.cmake
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WORKDIR build
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RUN cmake -DUSE_CUDA=ON -DUSE_FP16=ON ..
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RUN make -j8
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FROM ${FROM_IMAGE_NAME}
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RUN rm -rf /workspace/*
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WORKDIR /workspace/se3-transformer
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# copy built DGL and install it
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COPY --from=dgl_builder /dgl ./dgl
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RUN cd dgl/python && python setup.py install && cd ../.. && rm -rf dgl
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ADD requirements.txt .
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RUN pip install --no-cache-dir --upgrade --pre pip
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RUN pip install --no-cache-dir -r requirements.txt
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ADD . .
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ENV DGLBACKEND=pytorch
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ENV OMP_NUM_THREADS=1
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