Docker: Towards generated Dockerfiles

.dockerignore

@@ -2,5 +2,6 @@ exe
 lib
 obj
 regtesting
-tools/toolchain
+tools/toolchain/install
+tools/toolchain/build
 .git*

tools/docker/Dockerfile.test_gcc10

@@ -0,0 +1,61 @@
+FROM ubuntu:20.04
+USER root
+
+# author: Ole Schuett
+
+# Installs lean toolchain without MPI and relying mostly on Ubuntu packages.
+
+# Install Ubuntu packages.
+COPY ./tools/toolchain/install_requirements_ubuntu.sh .
+RUN ./install_requirements_ubuntu.sh
+
+# Install some more Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    gcc-10 \
+    g++-10 \
+    gfortran-10 \
+    fftw3-dev \
+    libopenblas-dev \
+    libgsl-dev \
+    libhdf5-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links.
+RUN ln -sf gcc-10      /usr/bin/gcc  && \
+    ln -sf g++-10      /usr/bin/g++  && \
+    ln -sf gfortran-10 /usr/bin/gfortran
+
+# Build toolchain.
+WORKDIR /opt/cp2k-toolchain
+COPY ./tools/toolchain/scripts ./scripts
+COPY ./tools/toolchain/install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh \
+    --mpi-mode=no \
+    --with-gcc=system \
+    --with-cmake=system \
+    --with-fftw=system \
+    --with-openblas=system \
+    --with-gsl=system \
+    --with-hdf5=system \
+    --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+     --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+    --libint-lmax=4 \
+    && rm -rf ./build
+WORKDIR /workspace
+
+COPY ./tools/docker/scripts/install_basics.sh .
+RUN ./install_basics.sh
+
+COPY ./tools/docker/scripts/install_regtest.sh .
+RUN ./install_regtest.sh local ssmp
+
+COPY ./tools/docker/scripts/ci_entrypoint.sh ./tools/docker/scripts/test_regtest.sh ./
+CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"]
+
+#EOF

tools/docker/Dockerfile.test_gcc7

@@ -0,0 +1,61 @@
+FROM ubuntu:20.04
+USER root
+
+# author: Ole Schuett
+
+# Installs lean toolchain without MPI and relying mostly on Ubuntu packages.
+
+# Install Ubuntu packages.
+COPY ./tools/toolchain/install_requirements_ubuntu.sh .
+RUN ./install_requirements_ubuntu.sh
+
+# Install some more Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    gcc-7 \
+    g++-7 \
+    gfortran-7 \
+    fftw3-dev \
+    libopenblas-dev \
+    libgsl-dev \
+    libhdf5-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links.
+RUN ln -sf gcc-7      /usr/bin/gcc  && \
+    ln -sf g++-7      /usr/bin/g++  && \
+    ln -sf gfortran-7 /usr/bin/gfortran
+
+# Build toolchain.
+WORKDIR /opt/cp2k-toolchain
+COPY ./tools/toolchain/scripts ./scripts
+COPY ./tools/toolchain/install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh \
+    --mpi-mode=no \
+    --with-gcc=system \
+    --with-cmake=system \
+    --with-fftw=system \
+    --with-openblas=system \
+    --with-gsl=system \
+    --with-hdf5=system \
+    --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+     --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+    --libint-lmax=4 \
+    && rm -rf ./build
+WORKDIR /workspace
+
+COPY ./tools/docker/scripts/install_basics.sh .
+RUN ./install_basics.sh
+
+COPY ./tools/docker/scripts/install_regtest.sh .
+RUN ./install_regtest.sh local ssmp
+
+COPY ./tools/docker/scripts/ci_entrypoint.sh ./tools/docker/scripts/test_regtest.sh ./
+CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"]
+
+#EOF

tools/docker/Dockerfile.test_gcc8

@@ -0,0 +1,61 @@
+FROM ubuntu:20.04
+USER root
+
+# author: Ole Schuett
+
+# Installs lean toolchain without MPI and relying mostly on Ubuntu packages.
+
+# Install Ubuntu packages.
+COPY ./tools/toolchain/install_requirements_ubuntu.sh .
+RUN ./install_requirements_ubuntu.sh
+
+# Install some more Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    gcc-8 \
+    g++-8 \
+    gfortran-8 \
+    fftw3-dev \
+    libopenblas-dev \
+    libgsl-dev \
+    libhdf5-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links.
+RUN ln -sf gcc-8      /usr/bin/gcc  && \
+    ln -sf g++-8      /usr/bin/g++  && \
+    ln -sf gfortran-8 /usr/bin/gfortran
+
+# Build toolchain.
+WORKDIR /opt/cp2k-toolchain
+COPY ./tools/toolchain/scripts ./scripts
+COPY ./tools/toolchain/install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh \
+    --mpi-mode=no \
+    --with-gcc=system \
+    --with-cmake=system \
+    --with-fftw=system \
+    --with-openblas=system \
+    --with-gsl=system \
+    --with-hdf5=system \
+    --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+     --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+    --libint-lmax=4 \
+    && rm -rf ./build
+WORKDIR /workspace
+
+COPY ./tools/docker/scripts/install_basics.sh .
+RUN ./install_basics.sh
+
+COPY ./tools/docker/scripts/install_regtest.sh .
+RUN ./install_regtest.sh local ssmp
+
+COPY ./tools/docker/scripts/ci_entrypoint.sh ./tools/docker/scripts/test_regtest.sh ./
+CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"]
+
+#EOF

tools/docker/Dockerfile.test_gcc9

@@ -0,0 +1,61 @@
+FROM ubuntu:20.04
+USER root
+
+# author: Ole Schuett
+
+# Installs lean toolchain without MPI and relying mostly on Ubuntu packages.
+
+# Install Ubuntu packages.
+COPY ./tools/toolchain/install_requirements_ubuntu.sh .
+RUN ./install_requirements_ubuntu.sh
+
+# Install some more Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    gcc-9 \
+    g++-9 \
+    gfortran-9 \
+    fftw3-dev \
+    libopenblas-dev \
+    libgsl-dev \
+    libhdf5-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links.
+RUN ln -sf gcc-9      /usr/bin/gcc  && \
+    ln -sf g++-9      /usr/bin/g++  && \
+    ln -sf gfortran-9 /usr/bin/gfortran
+
+# Build toolchain.
+WORKDIR /opt/cp2k-toolchain
+COPY ./tools/toolchain/scripts ./scripts
+COPY ./tools/toolchain/install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh \
+    --mpi-mode=no \
+    --with-gcc=system \
+    --with-cmake=system \
+    --with-fftw=system \
+    --with-openblas=system \
+    --with-gsl=system \
+    --with-hdf5=system \
+    --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+     --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+    --libint-lmax=4 \
+    && rm -rf ./build
+WORKDIR /workspace
+
+COPY ./tools/docker/scripts/install_basics.sh .
+RUN ./install_basics.sh
+
+COPY ./tools/docker/scripts/install_regtest.sh .
+RUN ./install_regtest.sh local ssmp
+
+COPY ./tools/docker/scripts/ci_entrypoint.sh ./tools/docker/scripts/test_regtest.sh ./
+CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"]
+
+#EOF

tools/docker/Dockerfile.test_i386

@@ -0,0 +1,61 @@
+FROM i386/debian:11
+USER root
+
+# author: Ole Schuett
+
+# Installs lean toolchain without MPI and relying mostly on Ubuntu packages.
+
+# Install Ubuntu packages.
+COPY ./tools/toolchain/install_requirements_ubuntu.sh .
+RUN ./install_requirements_ubuntu.sh
+
+# Install some more Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    gcc-10 \
+    g++-10 \
+    gfortran-10 \
+    fftw3-dev \
+    libopenblas-dev \
+    libgsl-dev \
+    libhdf5-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links.
+RUN ln -sf gcc-10      /usr/bin/gcc  && \
+    ln -sf g++-10      /usr/bin/g++  && \
+    ln -sf gfortran-10 /usr/bin/gfortran
+
+# Build toolchain.
+WORKDIR /opt/cp2k-toolchain
+COPY ./tools/toolchain/scripts ./scripts
+COPY ./tools/toolchain/install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh \
+    --mpi-mode=no \
+    --with-gcc=system \
+    --with-cmake=system \
+    --with-fftw=system \
+    --with-openblas=system \
+    --with-gsl=system \
+    --with-hdf5=system \
+    --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+     --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+    --libint-lmax=4 \
+    && rm -rf ./build
+WORKDIR /workspace
+
+COPY ./tools/docker/scripts/install_basics.sh .
+RUN ./install_basics.sh
+
+COPY ./tools/docker/scripts/install_regtest.sh .
+RUN ./install_regtest.sh local ssmp
+
+COPY ./tools/docker/scripts/ci_entrypoint.sh ./tools/docker/scripts/test_regtest.sh ./
+CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"]
+
+#EOF

tools/docker/generate_dockerfiles.py

@@ -0,0 +1,122 @@
+#!/usr/bin/env python3
+
+# author: Ole Schuett
+
+from pathlib import Path
+from typing import Any
+import argparse
+import io
+
+# ======================================================================================
+def main() -> None:
+    parser = argparse.ArgumentParser()
+    parser.add_argument("--check", action="store_true")
+    args = parser.parse_args()
+
+    for gcc_version in 7, 8, 9, 10:
+        with OutputFile(f"Dockerfile.test_gcc{gcc_version}", args.check) as f:
+            f.write(toolchain_ubuntu_nompi(gcc_version=gcc_version) + regtest_ssmp())
+
+    with OutputFile("Dockerfile.test_i386", args.check) as f:
+        f.write(toolchain_ubuntu_nompi(base_image="i386/debian:11") + regtest_ssmp())
+
+
+# ======================================================================================
+def regtest_ssmp() -> str:
+    return fr"""
+WORKDIR /workspace
+
+COPY ./tools/docker/scripts/install_basics.sh .
+RUN ./install_basics.sh
+
+COPY ./tools/docker/scripts/install_regtest.sh .
+RUN ./install_regtest.sh local ssmp
+
+COPY ./tools/docker/scripts/ci_entrypoint.sh ./tools/docker/scripts/test_regtest.sh ./
+CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"]
+
+#EOF
+""".lstrip()
+
+
+# ======================================================================================
+def toolchain_ubuntu_nompi(
+    base_image: str = "ubuntu:20.04", gcc_version: int = 10, libint_lmax: int = 4
+) -> str:
+    return fr"""
+FROM {base_image}
+USER root
+
+# author: Ole Schuett
+
+# Installs lean toolchain without MPI and relying mostly on Ubuntu packages.
+
+# Install Ubuntu packages.
+COPY ./tools/toolchain/install_requirements_ubuntu.sh .
+RUN ./install_requirements_ubuntu.sh
+
+# Install some more Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    gcc-{gcc_version} \
+    g++-{gcc_version} \
+    gfortran-{gcc_version} \
+    fftw3-dev \
+    libopenblas-dev \
+    libgsl-dev \
+    libhdf5-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links.
+RUN ln -sf gcc-{gcc_version}      /usr/bin/gcc  && \
+    ln -sf g++-{gcc_version}      /usr/bin/g++  && \
+    ln -sf gfortran-{gcc_version} /usr/bin/gfortran
+
+# Build toolchain.
+WORKDIR /opt/cp2k-toolchain
+COPY ./tools/toolchain/scripts ./scripts
+COPY ./tools/toolchain/install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh \
+    --mpi-mode=no \
+    --with-gcc=system \
+    --with-cmake=system \
+    --with-fftw=system \
+    --with-openblas=system \
+    --with-gsl=system \
+    --with-hdf5=system \
+    --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+     --with-libxc=install \
+    --with-libxsmm=install \
+    --with-libint=install \
+    --libint-lmax={libint_lmax} \
+    && rm -rf ./build
+""".lstrip()
+
+
+# ======================================================================================
+class OutputFile:
+    def __init__(self, filename: str, check: bool) -> None:
+        self.filename = filename
+        self.check = check
+        self.content = io.StringIO()
+
+    def __enter__(self) -> io.StringIO:
+        return self.content
+
+    def __exit__(self, exc_type: Any, exc_value: Any, traceback: Any) -> None:
+        output_path = Path(__file__).parent / self.filename
+        if self.check:
+            assert output_path.read_text(encoding="utf8") == self.content.getvalue()
+            print(f"File {output_path} is consisted with generator script.")
+        else:
+            output_path.write_text(self.content.getvalue(), encoding="utf8")
+            print(f"Wrote {output_path}")
+
+
+# ======================================================================================
+main()
+
+# EOF

tools/docker/scripts/test_python.sh

@@ -24,12 +24,14 @@ echo ""
 
 run_test ./tools/prettify/prettify_test.py
 run_test ./tools/minimax_tools/minimax_to_fortran_source.py --check
+run_test ./tools/docker/generate_dockerfiles.py --check
 
 run_test mypy --strict ./tools/minimax_tools/minimax_to_fortran_source.py
 run_test mypy --strict ./tools/dashboard/generate_dashboard.py
 run_test mypy --strict ./tools/regtesting/do_regtest.py
 run_test mypy --strict ./tools/regtesting/optimize_test_dirs.py
 run_test mypy --strict ./tools/precommit/check_file_properties.py
+run_test mypy --strict ./tools/docker/generate_dockerfiles.py
 
 # Test generate_dashboard.py. Running it twice to also execute its caching.
 mkdir -p /workspace/artifacts/dashboard