40 lines
1.2 KiB
Docker
Executable File
40 lines
1.2 KiB
Docker
Executable File
FROM mambaorg/micromamba:cuda12.4.1-ubuntu22.04
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ARG ROOT_PASSWD="micromamba"
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ENV ROOT_PASSWD=${ROOT_PASSWD}
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USER root
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RUN <<EOT
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#!/bin/bash
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apt update
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apt install vim git sudo bash-completion wget curl htop jq bzip2 npm unzip libz-dev libgomp1 libblas-dev liblapack-dev libzmq3-dev -y
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echo "mambauser ALL=(ALL) NOPASSWD: ALL" | sudo tee -a /etc/sudoers > /dev/null
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echo "mambauser:${ROOT_PASSWD}" | chpasswd
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EOT
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USER mambauser
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ENV LILLYMOL_HOME=/home/mambauser/LillyMol \
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BUILD_DIR=Linux \
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BUILD_BDB=1 \
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BUILD_PYTHON=1
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RUN <<EOT
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#!/bin/bash
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echo "alias conda=micromamba" >> /home/mambauser/.bashrc
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echo "alias mamba=micromamba" >> /home/mambauser/.bashrc
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micromamba create -n lillymol python=3.10 pybind11 absl-py protobuf pandas scipy -y
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echo "mamba activate lillymol" >> /home/mambauser/.bashrc
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git clone https://github.com/IanAWatson/LillyMol /home/mambauser/LillyMol
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EOT
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WORKDIR /home/mambauser/LillyMol
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RUN <<EOT
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#!/bin/bash
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npm install -g @bazel/bazelisk
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cd src
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bash ./build_third_party.sh
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python update_python_in_workspace.py /home/mambauser/LillyMol/src/WORKSPACE
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bazelisk -h
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make all
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EOT
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# /home/mambauser/LillyMol/src/Molecule_Lib/linear_fingerprint_test.cc
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# line 373 EXPECT_EQ(_sfc.nbits(), 5l); |