mirror of
https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git
synced 2024-11-04 22:25:42 +00:00
58 lines
2.2 KiB
Docker
58 lines
2.2 KiB
Docker
# 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
|