Build Qiskit for Grace Hopper (#50)

.gitignore

@@ -5,3 +5,80 @@ out_*
 nohup.out
 *.tgz
 log.*
+
+# Virtualenv
+/.venv/
+/venv/
+
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+
+# C extensions
+*.so
+
+# Distribution / packaging
+/bin/
+/build/
+/develop-eggs/
+/dist/
+/eggs/
+/lib/
+/lib64/
+/output/
+/parts/
+/sdist/
+/var/
+/*.egg-info/
+/.installed.cfg
+/*.egg
+/.eggs
+
+# AUTHORS and ChangeLog will be generated while packaging
+/AUTHORS
+/ChangeLog
+
+# BCloud / BuildSubmitter
+/build_submitter.*
+/logger_client_log
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+.tox/
+.coverage
+.cache
+.pytest_cache
+nosetests.xml
+coverage.xml
+
+# Translations
+*.mo
+
+# Sphinx documentation
+/docs/_build/
+
+# Study test
+/study/
+
+# JetBrains
+/.idea/
+/.run/
+
+Output/
+/Calibration/
+
+.DS_Store
+
+# Jupyter Notebook
+/PatentResearch/.ipynb_checkpoints/
+
+# log files
+/ModelEvaluation/log/
+Example/
+*/Output/
+
+# Environmental variables
+.run/__init__.run.xml

applications/qiskit/buildqiskit-cuda-aarch64.dockerfile

@@ -0,0 +1,131 @@
+# This recipe supports Qiskit-aer-GPU built with a minimal image based on CUDA 12.5, compatible with Grace Hopper, and supporting aarch64 architectures.
+# NO MPI, NO LUSTRE, NO
+# py version is allowed to be passed in as a build argument
+ARG PY_VERSION="3.12" 
+# cuda version is allowed to be passed in as a build argument 12.5.0/12.6.0. For Grace Hopper, we recommand only these two versions.
+ARG CUDA_VERSION="12.5.0"
+# date tag is allowed to be passed in as a build argument
+ARG DATE_TAG=2024-09
+
+#----------------------------------------------------------------
+#------------------------start stage------------------------
+#----------------------------------------------------------------
+FROM ubuntu:22.04
+ARG PY_VERSION 
+ARG DATE_TAG
+ARG CUDA_VERSION
+
+
+# define some metadata 
+LABEL org.opencontainers.image.created="2024-09"
+LABEL org.opencontainers.image.authors="Shusen Liu <[email protected]>"
+LABEL org.opencontainers.image.documentation="https://github.com/PawseySC/pawsey-containers/"
+LABEL org.opencontainers.image.source="https://github.com/PawseySC/pawsey-containers/applications/qiskit/buildqiskit-cuda.dockerfile"
+LABEL org.opencontainers.image.vendor="Pawsey Supercomputing Research Centre"
+LABEL org.opencontainers.image.licenses="GNU GPL3.0"
+LABEL org.opencontainers.image.title="Qiskit - Grace Hopper with CUDA ${CUDA_VERSION}"
+LABEL org.opencontainers.image.description="A Qiskit-aer-GPU built with a minimal image based on CUDA 12.5, compatible with Grace Hopper, and supporting aarch64 architectures."
+LABEL org.opencontainers.image.base.name="ubuntu2204"
+
+# run apt-get install on a few packages
+ENV DEBIAN_FRONTEND="noninteractive"
+
+RUN apt-get update -qq \
+    && apt-get install -y --no-install-recommends software-properties-common gpg-agent \
+    && add-apt-repository ppa:deadsnakes/ppa \
+    && apt-get update -qq \
+    && apt-get install -y --no-install-recommends \
+        build-essential \
+        ca-certificates \
+        wget \
+        git \
+        python3 python3-dev python3-pip python3-setuptools python3-venv \
+        sudo \
+        curl \
+        libtool \
+        make \
+        cmake \
+        openssh-server \
+        vim \
+        ninja-build \
+        libblas-dev libopenblas-dev \
+        python${PY_VERSION}-dev \
+        python${PY_VERSION}-distutils \
+        python${PY_VERSION}-full \
+    && wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/sbsa/cuda-keyring_1.1-1_all.deb \
+    && dpkg -i cuda-keyring_1.1-1_all.deb \
+    && apt-get update \
+    && if [ "${CUDA_VERSION}" = "12.5.0" ]; then \
+           apt-get -y install cuda-compiler-12-5; \
+       elif [ "${CUDA_VERSION}" = "12.6.0" ]; then \
+           apt-get -y install cuda-compiler-12-6; \
+       else \
+           echo "Unsupported CUDA version: ${CUDA_VERSION}"; \
+           exit 1; \
+       fi \
+    && pip install --upgrade pip setuptools \
+    && pip install nvidia-cuda-runtime-cu12 nvidia-nvjitlink-cu12 nvidia-cublas-cu12 nvidia-cusolver-cu12 nvidia-cusparse-cu12 pip-tools \
+    && update-alternatives --install /usr/bin/python python /usr/bin/python${PY_VERSION} 1 \
+    && update-alternatives --install /usr/bin/python3 python3 /usr/bin/python${PY_VERSION} 1 \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/* \
+    && rm cuda-keyring_1.1-1_all.deb
+
+WORKDIR /opt/
+
+RUN wget https://developer.download.nvidia.com/compute/cuquantum/redist/cuquantum/linux-sbsa/cuquantum-linux-sbsa-24.08.0.5_cuda12-archive.tar.xz -O cuquantum.tar.xz \
+  && wget https://developer.download.nvidia.com/compute/cutensor/redist/libcutensor/linux-sbsa/libcutensor-linux-sbsa-2.0.2.5-archive.tar.xz -O libcutensor.tar.xz \
+  && tar -xf cuquantum.tar.xz \
+  && tar -xf libcutensor.tar.xz \
+  && ls  \
+  && mv cuquantum-linux* /opt/cuquantum \
+  && mv libcutensor-linux* /opt/libcutensor \
+  && mkdir -p /opt/cuquantum/lib/12 \
+  && cd /opt/cuquantum/lib \
+  && for file in *; do ln -s ../$file 12/$file; done \
+  && rm /opt/cuquantum.tar.xz /opt/libcutensor.tar.xz
+
+RUN mkdir -p /opt/qiskit-aer-build \
+  && git clone https://github.com/Qiskit/qiskit-aer /opt/qiskit-aer-build \
+  && cd /opt/qiskit-aer-build \
+  ## Only 0.15 For Grace Hopper
+  && git checkout 0.15  
+
+RUN echo "Building Qiskit ... " \
+    && python -m ensurepip --upgrade \
+    && python -m pip install --upgrade setuptools
+
+RUN pip --no-cache-dir install  scikit-build>=0.11.0 conan==1.65.0 pybind11==2.13.4 numpy==2.0.1
+
+# set the default Python version
+RUN if [ ! -e /usr/bin/python ]; then ln -s /usr/bin/python3 /usr/bin/python; fi
+
+RUN rm -rf /opt/qiskit-aer-build/_skbuild
+
+ENV CC=/usr/bin/gcc \
+    CXX=/usr/bin/g++ \
+    CUDACXX=/usr/local/cuda/bin/nvcc
+
+WORKDIR /opt/qiskit-aer-build
+ENV LD_LIBRARY_PATH=/opt/cuquantum/lib:/usr/local/lib/python3.10/dist-packages/nvidia/cublas/lib:/opt/libcutensor/lib/12:/usr/local/lib/python3.10/dist-packages/nvidia/cusolver/lib:/usr/local/lib/python3.10/dist-packages/nvidia/cusparse/lib:${LD_LIBRARY_PATH:-""}
+
+RUN  python ./setup.py bdist_wheel -vvv --  \
+    -DAER_THRUST_BACKEND=CUDA \
+    -DCUQUANTUM_ROOT=/opt/cuquantum \
+    -DCUTENSOR_ROOT=/opt/libcutensor \
+    -DAER_ENABLE_CUQUANTUM=true
+
+# install qiskit-aer
+RUN python -m pip install /opt/qiskit-aer-build/dist/qiskit_aer*.whl
+
+RUN rm -rf /opt/qiskit-aer-build/_skbuild
+#RUN python -m pip install -r /opt/qiskit-aer-build/requirements-dev.txt
+
+RUN mkdir -p /container-scratch/
+
+# and copy the recipe into the docker recipes directory
+RUN mkdir -p /opt/docker-recipes/
+COPY buildqiskit-cuda.dockerfile /opt/docker-recipes/
+
+# final
+CMD ["/bin/bash"]   

cuda/cuda-lustre-mpich/build.sh

@@ -0,0 +1,32 @@
+#!/bin/bash
+script_dir="$( cd -- "$( dirname -- "${BASH_SOURCE[0]}" )" &> /dev/null && pwd )"
+
+# Get today's date in yyyy/mm format
+DATE_TAG=$(date +%Y/%m)
+
+# Replace slashes with dashes for Docker tag compatibility
+DATE_TAG=$(echo $DATE_TAG | tr '/' '-')
+
+# Execute download.sh
+echo "Executing download.sh..."
+bash $script_dir/download.sh
+
+# Check if download.sh executed successfully
+if [ $? -ne 0 ]; then
+  echo "download.sh execution failed. Exiting."
+  exit 1
+fi
+
+# Based nvidia/cuda:12.5.0-devel-ubuntu22.04
+BASE_NAME="nvidia/cuda:12.5.0-devel-ubuntu22.04"
+# Build Docker image with the date tag
+echo "Building Docker image on ${BASE_NAME} with tag ${DATE_TAG}..."
+docker build -t cuda-lustre-mpich:${DATE_TAG} -f buildcudalustrempich.dockerfile --build-arg DATE_TAG=${DATE_TAG} .
+
+# Check if Docker build was successful
+if [ $? -ne 0 ]; then
+  echo "Docker build failed. Exiting."
+  exit 1
+fi
+
+echo "Docker image built successfully with tag ${DATE_TAG}."