Add GitHub Actions workflow for Docker images

TRIQS · Nov 29, 2023 · 6044794 · 6044794
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commit 6044794
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diff --git a/.github/dependabot.yml b/.github/dependabot.yml
@@ -0,0 +1,6 @@
+version: 2
+updates:
+  - package-ecosystem: "github-actions"
+    directory: "/"
+    schedule:
+      interval: "weekly"
diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
@@ -0,0 +1,55 @@
+name: Create and publish Docker images
+
+on:
+  push: { branches: [ unstable ] }
+  pull_request: { branches: [ unstable ] }
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  build-and-push-image:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+      packages: write
+
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+        - name: github_ci
+        - name: openmpi
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Setup Docker buildx
+        uses: docker/setup-buildx-action@v3
+
+      - name: Log in to the Container registry
+        if: github.event_name != 'pull_request'
+        uses: docker/login-action@v3
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Extract metadata (tags, labels) for Docker
+        id: meta
+        uses: docker/metadata-action@v5
+        with:
+          images: ghcr.io/${{ github.repository }}_${{ matrix.name }}
+
+      - name: Build and push Docker image
+        uses: docker/build-push-action@v5
+        with:
+          context: ./Docker
+          file: ./Docker/${{ matrix.name }}_dockerfile
+          build-args: |
+            NCORES=2
+          push: ${{ github.event_name != 'pull_request' }}
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
+          cache-from: type=gha,scope=${{ github.ref_name }}-${{ matrix.name }}
+          cache-to: type=gha,mode=max,scope=${{ github.ref_name }}-${{ matrix.name }}
diff --git a/Docker/github_ci_dockerfile b/Docker/github_ci_dockerfile
@@ -81,6 +81,9 @@ ENV CPATH=/triqs/include:${CPATH} \
     LD_LIBRARY_PATH=/triqs/lib:${LD_LIBRARY_PATH} \
     PYTHONPATH=/triqs/lib/python3.10/site-packages:${PYTHONPATH} \
     CMAKE_PREFIX_PATH=/triqs/share/cmake:${CMAKE_PREFIX_PATH} \
+    CMAKE_BUILD_PARALLEL_LEVEL=${NCORES} \
+    CTEST_OUTPUT_ON_FAILURE=1 \
+    CTEST_PARALLEL_LEVEL=${NCORES} \
     TRIQS_ROOT=/triqs
 
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/triqs \

diff --git a/Docker/mpich_dockerfile b/Docker/mpich_dockerfile
@@ -1,4 +1,5 @@
-FROM ubuntu:jammy
+FROM ubuntu:22.04
+ARG LLVM=15
 
 ##################################################
 # Essential packages and libraries               #
@@ -16,7 +17,7 @@ RUN apt-get update && \
     cmake \
 # OpenMP problem
     libmkl-gnu-thread \
-    libomp-dev \
+    libomp-${LLVM}-dev \
     libgomp1 \
 # Vasp, doesn't work with newer gfortran versions
     gfortran \
@@ -30,8 +31,10 @@ RUN apt-get update && \
 # For TRIQS
     libgmp-dev \
     libhdf5-dev \
-    clang \
-    libclang-dev \
+    clang-${LLVM} \
+    libclang-${LLVM}-dev \
+    libc++-${LLVM}-dev \
+    libc++abi-${LLVM}-dev \
     libboost-dev \
     python3-pip \
     python3-setuptools \
@@ -102,65 +105,75 @@ RUN pip3 install --no-cache-dir \
 ##################################################
 
 # set some compiler flags
-ENV CFLAGS="-m64 -O3 -Wl,--no-as-needed"
-ENV CXXFLAGS="-m64 -O3 -Wl,--no-as-needed"
-ENV LDFLAGS="-ldl -lm"
-ENV FFLAGS="-m64 -O3"
+ENV PYTHON_VERSION=3.10 CC=mpicc.mpich MPICH_CC=clang-${LLVM} CXX=mpicxx.mpich MPICH_CXX=clang++-${LLVM}
+ENV CXXFLAGS="-stdlib=libc++"
 
-# triqs
-RUN cd / && mkdir -p triqs && mkdir -p source
-
-RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/triqs triqs.src \
-    && mkdir -p triqs.build && cd triqs.build \
-    && cmake ../triqs.src -DCMAKE_INSTALL_PREFIX=/triqs \
-       -DBLAS_LIBRARIES=/lib/x86_64-linux-gnu/libmkl_rt.so \
-       -DLIBCLANG_LOCATION=/usr/lib/llvm-13/lib/libclang.so \
-    && make -j2
-RUN cd /source/triqs.build && make -j2 test && make install
+ENV OMP_NUM_THREADS=1
+ENV MKL_NUM_THREADS=1
+ENV MKL_INTERFACE_LAYER=GNU,LP64
+ENV MKL_THREADING_LAYER=SEQUENTIAL
+ARG NCORES=10
 
-ENV CPATH=/triqs/include:${CPATH}
+ENV CPATH=/triqs/include:/usr/include/mkl:${CPATH}
 ENV PATH=/triqs/bin:${PATH}
 ENV LIBRARY_PATH=/triqs/lib:${LIBRARY_PATH}
 ENV LD_LIBRARY_PATH=/triqs/lib:${LD_LIBRARY_PATH}
 ENV PYTHONPATH=/triqs/lib/python3.10/site-packages:${PYTHONPATH}
 ENV CMAKE_PREFIX_PATH=/triqs/share/cmake:${CMAKE_PREFIX_PATH}
+ENV CMAKE_BUILD_PARALLEL_LEVEL=${NCORES}
+ENV CTEST_OUTPUT_ON_FAILURE=1
+ENV CTEST_PARALLEL_LEVEL=${NCORES}
 ENV TRIQS_ROOT=/triqs
 
+# triqs
+RUN cd / && mkdir -p triqs && mkdir -p source
+
+RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/triqs triqs.src \
+    && mkdir -p triqs.build && cd triqs.build \
+    && cmake ../triqs.src -DCMAKE_INSTALL_PREFIX=/triqs -DBLA_VENDOR=Intel10_64_dyn \
+    && make -j$NCORES && ctest -j$NCORES && make install
+
 # dft_tools
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/dft_tools.git dft_tools.src \
     && mkdir -p dft_tools.build && cd dft_tools.build \
     && cmake ../dft_tools.src -DCMAKE_INSTALL_PREFIX=/triqs \
-    && make -j2 && make -j2 test && make install
+    && make -j$NCORES && ctest -j$NCORES test && make install
 
 # cthyb
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/cthyb.git cthyb.src \
     && mkdir -p cthyb.build && cd cthyb.build \
     && cmake ../cthyb.src -DCMAKE_INSTALL_PREFIX=/triqs \
-    && make -j2 && make -j2 test && make install
+    && make -j$NCORES && make -j$NCORES test && make install
 
 # maxent
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/maxent.git maxent.src \
     && mkdir -p maxent.build && cd maxent.build \
     && cmake ../maxent.src -DCMAKE_INSTALL_PREFIX=/triqs \
-    && make -j2 && make -j2 test && make install
+    && make -j$NCORES && make -j$NCORES test && make install
 
 # ctint
 # ADD ctint-3.0.x.tar.gz /source/ctint.src
 # RUN cd /source && mkdir -p ctint.build && cd ctint.build \
 #     && cmake ../ctint.src -DCMAKE_INSTALL_PREFIX=/triqs \
-#     && make -j2 && make -j2 test && make install
+#     && make -j$NCORES && make -j$NCORES test && make install
 
 # hubbardI
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/hubbardI hubbardI.src \
     && mkdir -p hubbardI.build && cd hubbardI.build \
     && cmake ../hubbardI.src -DCMAKE_INSTALL_PREFIX=/triqs \
-    && make -j2 && make -j2 test && make install
+    && make -j$NCORES && make -j$NCORES test && make install
+
+# hartree_fock
+RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/hartree_fock.git hartree_fock.src \
+    && mkdir -p hartree_fock.build && cd hartree_fock.build \
+    && cmake ../hartree_fock.src -DCMAKE_INSTALL_PREFIX=/triqs \
+    && make -j$NCORES && ctest -j$NCORES && make install
 
 # solid_dmft
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/flatironinstitute/solid_dmft.git solid_dmft.src \
     && mkdir -p solid_dmft.build && cd solid_dmft.build \
     && cmake ../solid_dmft.src -DCMAKE_INSTALL_PREFIX=/triqs \
-    && make -j2 && make -j2 test && make install
+    && make -j$NCORES && make -j$NCORES test && make install
 
 
 ##################################################
@@ -173,24 +186,25 @@ RUN cd / && git clone -b v3.1.0 --depth 1 https://github.com/wannier-developers/
 # Make gfort use the intel libraries
 COPY wannier90.make.inc /wannier90/make.inc
 RUN cd /wannier90 && make default lib && rm -r test-suite
-
-# TODO: include scalapack
-# Adds modified VASP for CSC calculations
-ADD vasp.6.3.0.tgz /
-RUN mv /vasp.6.3.0 /vasp
-COPY mpich_vasp.makefile /vasp/makefile.include
-COPY vasp_diffs /vasp/vasp_diffs
-RUN cd /vasp/src \
-    && for name in electron.F fileio.F locproj.F mlwf.F .objects; \
-       do patch $name -p1 -i ../vasp_diffs/$name; done
-
-# Install vasp
-# TODO: add ncl
-RUN cd /vasp/ \
-    && make std \
-    && rm -rf src/ build/ arch/ vasp_diffs/ testsuite/
-
-ENV PATH=/vasp/bin:/wannier90:${PATH}
+ENV PATH=/wannier90:${PATH}
+
+## TODO: include scalapack
+## Adds modified VASP for CSC calculations
+#ADD vasp.6.3.0.tgz /
+#RUN mv /vasp.6.3.0 /vasp
+#COPY mpich_vasp.makefile /vasp/makefile.include
+#COPY vasp_diffs /vasp/vasp_diffs
+#RUN cd /vasp/src \
+#    && for name in electron.F fileio.F locproj.F mlwf.F .objects; \
+#       do patch $name -p1 -i ../vasp_diffs/$name; done
+#
+## Install vasp
+## TODO: add ncl
+#RUN cd /vasp/ \
+#    && make std \
+#    && rm -rf src/ build/ arch/ vasp_diffs/ testsuite/
+#
+#ENV PATH=/vasp/bin:${PATH}
 
 ##################################################
 # Cleanup                                        #

diff --git a/Docker/mpich_dockerfile_vasp5 b/Docker/mpich_dockerfile_vasp5
diff --git a/Docker/openmpi_dockerfile b/Docker/openmpi_dockerfile
@@ -159,12 +159,15 @@ RUN cd /source && wget --quiet https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-q
 #ENV PATH=/vasp/bin:${PATH}
 
 # triqs
-ENV CPATH=/triqs/include:${CPATH} \
+ENV CPATH=/triqs/include:/usr/include/mkl:${CPATH} \
     PATH=/triqs/bin:${PATH} \
     LIBRARY_PATH=/triqs/lib:${LIBRARY_PATH} \
     LD_LIBRARY_PATH=/triqs/lib:${LD_LIBRARY_PATH} \
     PYTHONPATH=/triqs/lib/python3.10/site-packages:${PYTHONPATH} \
     CMAKE_PREFIX_PATH=/triqs/share/cmake:${CMAKE_PREFIX_PATH} \
+    CMAKE_BUILD_PARALLEL_LEVEL=${NCORES} \
+    CTEST_OUTPUT_ON_FAILURE=1 \
+    CTEST_PARALLEL_LEVEL=${NCORES} \
     TRIQS_ROOT=/triqs
 
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/triqs triqs.src \

diff --git a/Docker/triqs_default_dockerfile b/Docker/triqs_default_dockerfile