mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 13:45:19 -04:00
51 lines
1.2 KiB
Bash
Executable file
51 lines
1.2 KiB
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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# install Ubuntu packages
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apt-get update -qq
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export DEBIAN_FRONTEND=noninteractive
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export DEBCONF_NONINTERACTIVE_SEEN=true
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apt-get install -qq --no-install-recommends \
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python3-setuptools \
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python3-wheel \
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python3-pip \
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python3-dev \
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postgresql \
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rabbitmq-server \
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sudo \
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ssh
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rm -rf /var/lib/apt/lists/*
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# install dependencies of aiida-cp2k
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cd /opt/
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git clone --quiet https://github.com/aiidateam/aiida-cp2k.git
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pip3 install --quiet './aiida-cp2k/[test]'
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pip3 uninstall --quiet --yes aiida-cp2k
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# create ubuntu user with sudo powers
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adduser --disabled-password --gecos "" ubuntu
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echo "ubuntu ALL=(ALL) NOPASSWD: ALL" >> /etc/sudoers
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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# link mpi executables into path
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MPI_INSTALL_DIR=$(dirname "$(command -v mpirun)")
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for i in "${MPI_INSTALL_DIR}"/*; do ln -sf "$i" /usr/bin/; done
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# setup arch files
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cd /workspace/cp2k/arch
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ln -vs /opt/cp2k-toolchain/install/arch/local* .
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# pre-build cp2k
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cd /workspace/cp2k
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echo -n "Warming cache by trying to compile... "
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if make -j VERSION=pdbg &> /dev/null; then
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echo "done."
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else
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echo "failed."
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fi
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rm -rf lib exe
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#EOF
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