mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
infra: Optimize for docker build cache
svn-origin-rev: 18397
This commit is contained in:
Ole Schütt
parent
3934c69b85
commit
e840dd56d5
9 changed files with 52 additions and 46 deletions
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@ -15,9 +15,9 @@ CP2K_LOCAL=`realpath ../../`
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echo -n "Date: "
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date --utc --rfc-3339=seconds
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echo ""
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git log -1 --pretty="format:CommitSHA: %H%nCommitTime: %ci%nCommitAuthor: %an%nCommitSubject: %s%n"
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echo ""
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if git rev-parse; then
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git log -1 --pretty="%nCommitSHA: %H%nCommitTime: %ci%nCommitAuthor: %an%nCommitSubject: %s%n"
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fi
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set -x
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docker build -t img_cp2k_test_${TESTNAME} ./test_${TESTNAME}/
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@ -2,6 +2,20 @@ FROM cp2k/toolchain:latest
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# author: Ole Schuett
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# download and compile cp2k snapshot
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WORKDIR /opt/
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RUN wget -O cp2k-master.zip https://github.com/cp2k/cp2k/archive/master.zip && \
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unzip cp2k-master.zip && \
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rm cp2k-master.zip
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WORKDIR /opt/cp2k-master/cp2k/arch
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RUN ln -vs /opt/cp2k-toolchain/install/arch/local* .
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WORKDIR /opt/cp2k-master/cp2k/makefiles
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RUN source /opt/cp2k-toolchain/install/setup && \
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make -j VERSION=pdbg && \
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rm -rf ../lib/ ../exe/
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# install Debian packages
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RUN apt-get update && apt-get install -y --no-install-recommends \
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build-essential \
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@ -18,20 +32,6 @@ RUN apt-get update && apt-get install -y --no-install-recommends \
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rsync \
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&& rm -rf /var/lib/apt/lists/*
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# download and compile cp2k snapshot
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WORKDIR /opt/
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RUN wget -O cp2k-master.zip https://github.com/cp2k/cp2k/archive/master.zip && \
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unzip cp2k-master.zip && \
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rm cp2k-master.zip
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WORKDIR /opt/cp2k-master/cp2k/arch
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RUN ln -vs /opt/cp2k-toolchain/install/arch/local* .
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WORKDIR /opt/cp2k-master/cp2k/makefiles
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RUN source /opt/cp2k-toolchain/install/setup && \
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make -j VERSION=pdbg cp2k && \
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rm -rf ../lib/ ../exe/
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# install python packages
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RUN pip install flake8 aiida ase
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@ -4,7 +4,7 @@
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set -e
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echo -e "\n========== Rsyncing =========="
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echo -e "\n========== Copying Changed Files =========="
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rsync --exclude="*~" \
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--exclude=".*/" \
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--exclude="*.pyc" \
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@ -34,9 +34,10 @@ SUDO="sudo -u ubuntu -H"
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cd /opt/aiida-cp2k/test/
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$SUDO ./configure_aiida.sh
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echo -e "\n========== Running AiiDA-CP2K tests =========="
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echo -e "\n========== Running AiiDA-CP2K Tests =========="
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cd /opt/aiida-cp2k/test/
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set +e
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set +e # disable error trapping for remainder of script
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(
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set -e # abort on error
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$SUDO ./run_tests.sh
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@ -2,6 +2,20 @@ FROM cp2k/toolchain:latest
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# author: Ole Schuett
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# download and compile cp2k snapshot
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WORKDIR /opt/
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RUN wget -O cp2k-master.zip https://github.com/cp2k/cp2k/archive/master.zip && \
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unzip cp2k-master.zip && \
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rm cp2k-master.zip
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WORKDIR /opt/cp2k-master/cp2k/arch
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RUN ln -vs /opt/cp2k-toolchain/install/arch/local* .
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WORKDIR /opt/cp2k-master/cp2k/makefiles
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RUN source /opt/cp2k-toolchain/install/setup && \
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make -j VERSION=pdbg && \
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rm -rf ../lib/ ../exe/
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# install Debian packages
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RUN apt-get update && apt-get install -y --no-install-recommends \
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python3 \
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@ -14,23 +28,13 @@ RUN apt-get update && apt-get install -y --no-install-recommends \
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git \
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&& rm -rf /var/lib/apt/lists/*
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# download and compile cp2k snapshot
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WORKDIR /opt/
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RUN wget -O cp2k-master.zip https://github.com/cp2k/cp2k/archive/master.zip && \
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unzip cp2k-master.zip && \
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rm cp2k-master.zip
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WORKDIR /opt/cp2k-master/cp2k/arch
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RUN ln -vs /opt/cp2k-toolchain/install/arch/local* .
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WORKDIR /opt/cp2k-master/cp2k/makefiles
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RUN source /opt/cp2k-toolchain/install/setup && \
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make -j VERSION=pdbg cp2k_shell && \
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rm -rf ../lib/ ../exe/
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# install python packages
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RUN pip3 install numpy scipy matplotlib flask
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# clone ase reprository
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WORKDIR /opt/
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RUN git clone https://gitlab.com/ase/ase.git
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WORKDIR /opt/cp2k_test_ase
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COPY cmd.sh .
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CMD ["/opt/cp2k_test_ase/cmd.sh"]
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@ -4,7 +4,7 @@
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set -e
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echo -e "\n========== Rsyncing =========="
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echo -e "\n========== Copying Changed Files =========="
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rsync --exclude="*~" \
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--exclude=".*/" \
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--exclude="*.pyc" \
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@ -25,14 +25,15 @@ make -j VERSION=pdbg cp2k_shell
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ln -s /opt/cp2k-master/cp2k/exe/local/cp2k.pdbg /usr/bin/cp2k
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echo -e "\n========== Installing ASE =========="
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cd /opt/
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git clone https://gitlab.com/ase/ase.git
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pip3 install ./ase/
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cd /opt/ase/
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git pull
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pip3 install .
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echo -e "\n========== Running ASE tests =========="
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echo -e "\n========== Running ASE Tests =========="
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cd /opt/ase/
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export ASE_CP2K_COMMAND="mpiexec -np 2 /opt/cp2k-master/cp2k/exe/local/cp2k_shell.pdbg"
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set +e # disable error trapping for remainder of script
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(
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set -e # abort if error is encountered
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for i in ./ase/test/cp2k/cp2k_*.py
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@ -4,7 +4,7 @@
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set -e
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echo -e "\n========== Rsyncing =========="
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echo -e "\n========== Copying Changed Files =========="
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rsync --exclude="*~" \
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--exclude=".*/" \
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--exclude="*.pyc" \
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@ -18,7 +18,7 @@ rsync --exclude="*~" \
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--checksum \
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/opt/cp2k-local/ /opt/cp2k-master/
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echo -e "\n========== Running Conventions test =========="
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echo -e "\n========== Running Conventions Test =========="
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source /opt/cp2k-toolchain/install/setup
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cd /opt/cp2k-master/cp2k/tools/conventions/
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#TODO port to Python3
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@ -4,7 +4,7 @@
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set -e
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echo -e "\n========== Rsyncing =========="
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echo -e "\n========== Copying Changed Files =========="
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rsync --exclude="*~" \
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--exclude=".*/" \
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--exclude="*.pyc" \
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@ -18,7 +18,7 @@ rsync --exclude="*~" \
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--checksum \
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/opt/cp2k-local/ /opt/cp2k-master/
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echo -e "\n========== Running formatting test =========="
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echo -e "\n========== Running Formatting Test =========="
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cd /opt/cp2k-master/cp2k
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./tools/formatting/test_formatting.sh
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@ -10,7 +10,7 @@ run_selftests() {
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BASEDIR=`pwd`
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VERSION=`$PYTHON -V 2>&1 | tr -d '\n'`
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echo ""
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echo "==========" $VERSION "=========="
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echo "========== Running ${VERSION} Tests =========="
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#find ./src/ ./tools/ -name "*.pyc" -exec rm {} \;
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for i in $@ ; do
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set +e #disable error trapping
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@ -32,12 +32,12 @@ run_selftests() {
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#===============================================================================
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echo "Copy start..."
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echo -e "\n========== Copying Changed Files =========="
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mkdir /opt/cp2k-local-rw/
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cp -r /opt/cp2k-local/cp2k/tools /opt/cp2k-local-rw/tools
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cp -r /opt/cp2k-local/cp2k/src /opt/cp2k-local-rw/src
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cd /opt/cp2k-local-rw/
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echo "Copy done."
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ERRORS=0
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