mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
37 lines
754 B
Bash
Executable file
37 lines
754 B
Bash
Executable file
#!/bin/bash -e
|
|
|
|
# author: Ole Schuett
|
|
|
|
# install Ubuntu packages
|
|
apt-get update -qq
|
|
apt-get install -qq --no-install-recommends \
|
|
python3 \
|
|
python3-pip \
|
|
python3-wheel \
|
|
python3-setuptools
|
|
rm -rf /var/lib/apt/lists/*
|
|
|
|
# install python packages
|
|
pip3 install --quiet numpy
|
|
|
|
# clone i-pi repository
|
|
git clone --quiet --depth=1 --single-branch -b master https://github.com/i-pi/i-pi.git /opt/i-pi
|
|
|
|
# shellcheck disable=SC1091
|
|
source /opt/cp2k-toolchain/install/setup
|
|
|
|
# setup arch files
|
|
cd /workspace/cp2k/arch
|
|
ln -vs /opt/cp2k-toolchain/install/arch/local* .
|
|
|
|
# pre-build cp2k
|
|
cd /workspace/cp2k
|
|
echo -n "Warming cache by trying to compile... "
|
|
if make -j VERSION=pdbg &> /dev/null; then
|
|
echo "done."
|
|
else
|
|
echo "failed."
|
|
fi
|
|
rm -rf lib exe
|
|
|
|
#EOF
|