Merge pull request #189 from hiddenSymmetries/mbk/docker_mpich

Use mpich for docker container
hiddenSymmetries · Jan 18, 2022 · 9ae53ed · 9ae53ed
2 parents d2bf570 + 14b97cc
commit 9ae53ed
Showing 1 changed file with 42 additions and 6 deletions.
diff --git a/ci/Dockerfile.ubuntu b/ci/Dockerfile.ubuntu
@@ -2,12 +2,43 @@
 # ===================================
 FROM ubuntu:20.04 as intermediate
 
-RUN apt update && DEBIAN_FRONTEND=noninteractive  apt-get install -y  python3-dev python3-pip python3-virtualenv build-essential gfortran openmpi-bin libopenmpi-dev libnetcdf-dev libnetcdff-dev libopenblas-dev libscalapack-openmpi-dev  libhdf5-dev libhdf5-serial-dev  git m4 libfftw3-dev libboost-all-dev libgl1-mesa-dev
+RUN apt update && \
+    DEBIAN_FRONTEND=noninteractive  apt-get install -y  build-essential gfortran git m4 wget cmake \
+    libopenblas-dev libfftw3-dev libhdf5-dev libhdf5-serial-dev libnetcdf-dev libnetcdff-dev libgl1-mesa-dev \
+    python3-dev python3-pip python3-venv
 
-RUN mkdir -p /src
+# Install mpich manually
+WORKDIR /src
+ARG mpich=3.3
+ARG mpich_prefix=mpich-$mpich
+
+RUN \
+    wget https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz && \
+    tar xvzf $mpich_prefix.tar.gz   && \
+    cd $mpich_prefix                && \
+    ./configure                     && \
+    make -j 4                       && \
+    make install                    && \
+    make clean                      && \
+    cd ..                           && \
+    rm -rf $mpich_prefix
+
+RUN /sbin/ldconfig
+
+RUN \
+    git clone --depth 1 https://github.com/Reference-ScaLAPACK/scalapack.git /src/scalapack && \
+    cd /src/scalapack && \
+    CC=mpicc F77=mpif77 FC=mpif90 CXX=mpicxx cmake -DBUILD_SHARED_LIBS=ON -S . -B build && \
+    cd build && \
+    make -j 4 && \
+    cmake --install . && \
+    cd ../..  && \
+    rm -rf scalapack
+
+RUN /sbin/ldconfig
 
 RUN python3 -m pip install wheel
-RUN virtualenv /venv/
+RUN python3 -m venv /venv/
 
 RUN /venv/bin/pip install -U pip
 RUN /venv/bin/python -m pip install numpy scipy jax jaxlib f90nml mpi4py jupyter notebook ipython qsc sympy scikit-build ninja "pybind11[global]" cmake
@@ -43,15 +74,20 @@ FROM ubuntu:20.04
 LABEL maintainer.name="Bharat Medasani" \
       maintainer.email="mbkumar.at.gmail" \
       developers="Hidden Symmetries Team" \
-      version="0.06" \
+      version="0.07" \
       description="Docker file for simsopt container based on ubuntu image" 
 
-RUN apt update && DEBIAN_FRONTEND=noninteractive  apt-get install -y  python3-dev python3-virtualenv  openmpi-bin  libnetcdf-dev libnetcdff-dev libopenblas-dev libscalapack-openmpi-dev  libhdf5-openmpi-dev m4 libfftw3-dev libgl1-mesa-dev libopenblas-dev vim emacs nano git
+RUN apt update && \
+    DEBIAN_FRONTEND=noninteractive  apt-get install -y m4 vim emacs nano git wget \
+    libfftw3-dev  libopenblas-dev libhdf5-serial-dev libnetcdf-dev libnetcdff-dev libgl1-mesa-dev \
+    python3-dev python3-venv
 
 COPY --from=intermediate /venv /venv
+COPY --from=intermediate /usr/local /usr/local
+RUN /sbin/ldconfig
 COPY entrypoint.sh /venv/bin
 
 #env PATH=$PATH:/venv/bin
-ENV OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
+# ENV OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 ENTRYPOINT ["bash", "/venv/bin/entrypoint.sh"]
 CMD ["bash"]