1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
|
#
# This file was created by generate_dockerfiles.py.
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_minimal ../../
#
FROM ubuntu:24.04
# Install Ubuntu packages.
RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
apt-get update -qq && apt-get install -qq --no-install-recommends \
cmake \
less \
nano \
make \
ninja-build \
wget \
python3 \
ca-certificates \
gcc-13 \
g++-13 \
gfortran-13 \
libfftw3-dev \
libopenblas-dev \
libint2-dev \
libxc-dev \
libhdf5-dev \
libxsmm-dev \
libspglib-f08-dev \
&& rm -rf /var/lib/apt/lists/*
# Create links in /usr/local/bin to overrule links in /usr/bin.
RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
# Install DBCSR
COPY ./tools/docker/scripts/install_dbcsr.sh ./
RUN ./install_dbcsr.sh minimal ssmp
# Install CP2K sources.
WORKDIR /opt/cp2k
COPY ./src ./src
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/build_utils ./tools/build_utils
COPY ./cmake ./cmake
COPY ./CMakeLists.txt .
# Build CP2K with CMake and run regression tests.
ARG TESTOPTS=""
COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_regtest_cmake.sh ./
RUN /bin/bash -o pipefail -c " \
TESTOPTS='${TESTOPTS}' \
./test_regtest_cmake.sh minimal ssmp |& tee report.log && \
rm -rf regtesting"
# Output the report if the image is old and was therefore pulled from the build cache.
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
ENTRYPOINT []
#EOF
|
