Merge pull request #9 from converged-computing/add/qmcpack

add qmcpack

.github/workflows/docker-builds.yaml

@@ -15,6 +15,7 @@ jobs:
         test: [["sysstat", "ghcr.io/converged-computing/metric-sysstat:latest"],
                ["osu-benchmark", "ghcr.io/converged-computing/metric-osu-benchmark:latest"],
                ["fio", "ghcr.io/converged-computing/metric-fio:latest"],
+               ["qmcpack", "ghcr.io/converged-computing/metric-qmcpack:latest"],
                ["nekbone", "ghcr.io/converged-computing/metric-nekbone:latest"],
                ["lammps", "ghcr.io/converged-computing/metric-lammps:latest"]] 
 

README.md

@@ -18,6 +18,7 @@ them by tool.
  - [hacc](hacc) (this does not work outside of PowerPC)
  - [nekbone](nekbone)
  - [osu-benchmark](osu-benchmark)
+ - [qmcpack](qmcpack)
 
 ## License
 

qmcpack/Dockerfile

@@ -0,0 +1,55 @@
+FROM ghcr.io/flux-framework/flux-k8s-nio-data as base
+FROM ubuntu
+
+# This has the data needed by the dummy workflow
+COPY --from=base /NiO-fcc-supertwist111-supershift000-S8.h5 /NiO-fcc-supertwist111-supershift000-S8.h5
+ARG qmcpack_version=3.16.0
+ENV qmcpack_version=${qmcpack_version}
+
+# docker build -t qmc .
+# command: qmcpack NiO-fcc-S8-dmc-strongscale.xml
+# workdir: /coral2/NiO/dmc-a32-e384-batched_driver-DU32/
+
+USER root
+WORKDIR /root
+ENV DEBIAN_FRONTEND=nonintercative
+RUN apt-get update && apt-get install -y build-essential \
+    tar \
+    autoconf \
+    automake \
+    make \
+    wget \
+    git \
+    gcc \
+    g++ \
+    zip \
+    libblas-dev \
+    liblapack-dev \
+    fftw3-dev fftw3 \
+    libxml2 \
+    libxml2-dev \
+    hdf5-tools \
+    libhdf5-dev \
+    libboost-all-dev \
+    && apt-get clean
+
+RUN wget https://github.com/Kitware/CMake/releases/download/v3.26.0/cmake-3.26.0-linux-x86_64.sh && \
+    chmod +x cmake-3.26.0-linux-x86_64.sh && \
+    /bin/bash cmake-3.26.0-linux-x86_64.sh --prefix=/usr/local --skip-license
+
+# Install QMCpack
+RUN wget https://github.com/QMCPACK/qmcpack/archive/refs/tags/v${qmcpack_version}.tar.gz && \
+    tar -zxvf v${qmcpack_version}.tar.gz && \
+    cd qmcpack-${qmcpack_version}/build  && \
+    cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DENABLE_SOA=1 -DQMC_MIXED_PRECISION=1 .. && make;
+
+RUN cp -R /root/qmcpack-${qmcpack_version}/build/bin/qmcpack /usr/local/bin && \
+    mkdir -p /coral2/NiO
+
+# This is for reference in case we need to run the ctest that helps in generating the run config for strong scaling experiment
+#    && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DENABLE_SOA=1 -DQMC_MIXED_PRECISION=1 -DQMC_DATA=/coral2 .. && make;
+ENV PATH=/root/qmcpack:$PATH
+COPY ./NiO/nio_data.tgz /coral2/NiO/nio_data.tgz
+RUN cd /coral2/NiO/ && tar -xzvf nio_data.tgz && \
+   mv /NiO-fcc-supertwist111-supershift000-S8.h5 /coral2/NiO/
+WORKDIR /code

qmcpack/data/Dockerfile

@@ -0,0 +1,12 @@
+FROM scratch
+
+# docker build -t ghcr.io/flux-framework/flux-k8s-nio-data:latest .
+# This is the Dockerfile used to generate
+# The original file was from:
+# https://anl.app.box.com/s/pveyyzrc2wuvg5tmxjzzwxeo561vh3r0
+# And we needed to programatically add it.
+
+# Download file: NiO-fcc-supertwist111-supershift000-S8.h5
+# And place it in NiO directory 
+
+COPY NiO-fcc-supertwist111-supershift000-S8.h5 ./NiO-fcc-supertwist111-supershift000-S8.h5