Feature/docker

.github/CHANGELOG.md

@@ -2,6 +2,9 @@
 
 ### New features since last release
 
+* Add `Dockerfile` in `docker` and `make docker` workflow in `Makefile`. The Docker images and documentation are available on [DockerHub](https://hub.docker.com/r/vincentmichaudrioux/pennylane).
+  [(#496)](https://github.com/PennyLaneAI/pennylane-lightning/pull/496)
+
 * Add mid-circuit state preparation operation tests.
   [(#495)](https://github.com/PennyLaneAI/pennylane-lightning/pull/495)
 

Makefile

@@ -123,3 +123,14 @@ docs:
 .PHONY : clean-docs
 clean-docs:
 	$(MAKE) -C doc clean
+
+.PHONY : docker
+docker:
+	docker build -f docker/Dockerfile --tag=vincentmichaudrioux/pennylane:lightning-gpu --target wheel-lightning-gpu .
+	docker build -f docker/Dockerfile --tag=vincentmichaudrioux/pennylane:lightning-kokkos-cuda --target wheel-lightning-kokkos-cuda .
+	docker build -f docker/Dockerfile --tag=vincentmichaudrioux/pennylane:lightning-kokkos-openmp --target wheel-lightning-kokkos-openmp .
+	docker build -f docker/Dockerfile --tag=vincentmichaudrioux/pennylane:lightning-qubit --target wheel-lightning-qubit .
+	docker push vincentmichaudrioux/pennylane:lightning-gpu
+	docker push vincentmichaudrioux/pennylane:lightning-kokkos-cuda
+	docker push vincentmichaudrioux/pennylane:lightning-kokkos-openmp
+	docker push vincentmichaudrioux/pennylane:lightning-qubit

docker/Dockerfile

@@ -1,4 +1,4 @@
-# Copyright 2018-2021 Xanadu Quantum Technologies Inc.
+# Copyright 2018-2023 Xanadu Quantum Technologies Inc.
 
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -12,43 +12,185 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-FROM ubuntu:focal AS base
+# Setup and build pennylane-lightning
+
 
-# Setup and install basic packages
+FROM ubuntu:jammy AS base-runtime
+ARG KOKKOS_VERSION=4.1.00
+ARG LIGHTNING_VERSION=0.32.0
+ARG CUDA_VERSION=12.2
 RUN apt-get update \
-    && apt-get install --no-install-recommends -y apt-utils \
-    && DEBIAN_FRONTEND="noninteractive" \
-    apt-get install --no-install-recommends -y tzdata \
-    build-essential \
+    && apt-get install --no-install-recommends -y \
+    apt-utils \
     ca-certificates \
+    libgomp1 \
+    python3 \
+    python3-pip \
+    python3-venv \
+    tzdata \
+    wget \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*
+ENV VIRTUAL_ENV=/opt/venv-build
+RUN python3 -m venv $VIRTUAL_ENV
+ENV PATH="$VIRTUAL_ENV/bin:$PATH"
+
+FROM base-runtime AS base-build
+RUN apt-get update \
+    && apt-get install --no-install-recommends -y \
+    build-essential \
     ccache \
     cmake \
     curl \
     git \
-    python3 \
-    python3-pip \
-    python3-venv \
+    ninja-build \
     python3-dev \
     gcc-11 g++-11 cpp-11 \
     && apt-get clean \
-    && rm -rf /var/lib/apt/lists/* \
-    && update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-11 100 --slave /usr/bin/g++ g++ /usr/bin/g++-11 --slave /usr/bin/gcov gcov /usr/bin/gcov-10 \
-    && /usr/sbin/update-ccache-symlinks \
-    && mkdir /opt/ccache \
-    && ccache --set-config=cache_dir=/opt/ccache \
-    && python3 -m venv /opt/venv
+    && rm -rf /var/lib/apt/lists/*
+RUN update-alternatives \
+    --install /usr/bin/gcc gcc /usr/bin/gcc-11 100 \
+    --slave /usr/bin/g++ g++ /usr/bin/g++-11 \
+    --slave /usr/bin/gcov gcov /usr/bin/gcov-10
+RUN /usr/sbin/update-ccache-symlinks
+RUN mkdir /opt/ccache
+RUN ccache --set-config=cache_dir=/opt/ccache
 
-ENV PATH="/opt/venv/bin:$PATH"
+FROM base-build AS base-build-python
+RUN pip install --no-cache-dir wheel
+RUN --mount=type=bind,source=requirements-dev.txt,target=requirements-dev.txt \
+    pip install --no-cache-dir -r requirements-dev.txt
+RUN --mount=type=bind,source=doc/requirements.txt,target=requirements-doc.txt \
+    pip install --no-cache-dir -r requirements-doc.txt
 
-# Setup and build pennylane-lightning
+FROM base-build-python AS build-wheel-lightning-qubit
+WORKDIR /opt/pennylane-lightning
+RUN wget --progress=dot:giga https://github.com/PennyLaneAI/pennylane-lightning/archive/refs/tags/v${LIGHTNING_VERSION}.tar.gz
+RUN tar -zxf v${LIGHTNING_VERSION}.tar.gz && mv pennylane-lightning-${LIGHTNING_VERSION}/* /opt/pennylane-lightning
+RUN pip uninstall -y pennylane-lightning
+RUN python setup.py build_ext
+RUN python setup.py bdist_wheel
+
+FROM base-runtime AS wheel-lightning-qubit
+COPY --from=build-wheel-lightning-qubit /opt/pennylane-lightning/dist/ /
+RUN pip install --force-reinstall --no-cache-dir PennyLane_Lightning*.whl
+
+FROM base-build as build-kokkos-openmp
+WORKDIR /opt/kokkos-${KOKKOS_VERSION}
+RUN wget --progress=dot:giga https://github.com/kokkos/kokkos/archive/refs/tags/${KOKKOS_VERSION}.tar.gz
+RUN tar -zxf ${KOKKOS_VERSION}.tar.gz && mv /opt/kokkos-${KOKKOS_VERSION}/kokkos-${KOKKOS_VERSION}/* /opt/kokkos-${KOKKOS_VERSION}
+RUN cmake -S /opt/kokkos-${KOKKOS_VERSION} -B /opt/kokkos-${KOKKOS_VERSION}/build \
+    -G Ninja \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DCMAKE_INSTALL_PREFIX=/opt/kokkos \
+    -DBUILD_SHARED_LIBS:BOOL=ON \
+    -DBUILD_TESTING:BOOL=OFF \
+    -DKokkos_ENABLE_SERIAL:BOOL=ON \
+    -DKokkos_ENABLE_OPENMP:BOOL=ON \
+    -DCMAKE_CXX_STANDARD=20 \
+    -DKokkos_ENABLE_EXAMPLES:BOOL=OFF \
+    -DKokkos_ENABLE_TESTS:BOOL=OFF \
+    -DKokkos_ENABLE_LIBDL:BOOL=OFF
+RUN cmake --build /opt/kokkos-${KOKKOS_VERSION}/build
+RUN cmake --install /opt/kokkos-${KOKKOS_VERSION}/build
+
+FROM base-build-python AS build-wheel-lightning-kokkos-openmp
 WORKDIR /opt/pennylane-lightning
+COPY --from=build-kokkos-openmp /opt/kokkos /opt/kokkos
+ENV CMAKE_PREFIX_PATH=/opt/kokkos:$CMAKE_PREFIX_PATH
+RUN wget --progress=dot:giga https://github.com/PennyLaneAI/pennylane-lightning/archive/refs/tags/v${LIGHTNING_VERSION}.tar.gz
+RUN tar -zxf v${LIGHTNING_VERSION}.tar.gz && mv pennylane-lightning-${LIGHTNING_VERSION}/* /opt/pennylane-lightning
+RUN pip uninstall -y pennylane-lightning
+RUN PL_BACKEND=lightning_kokkos python setup.py build_ext
+RUN PL_BACKEND=lightning_kokkos python setup.py bdist_wheel
 
-COPY . .
+FROM base-runtime AS wheel-lightning-kokkos-openmp
+COPY --from=build-kokkos-openmp /opt/kokkos /opt/kokkos
+COPY --from=build-wheel-lightning-kokkos-openmp /opt/pennylane-lightning/dist/ /
+RUN pip install --force-reinstall --no-cache-dir PennyLane_Lightning*.whl
 
-RUN pip install --no-cache-dir wheel \
-    sphinx \
-    && pip install --no-cache-dir -r requirements-dev.txt \
-    && pip uninstall -y PennyLane_Lightning \
-    && make install \
-    && make test-python \
-    && make test-cpp
+FROM base-build-python as base-build-cuda
+WORKDIR /opt/cuda-build
+RUN curl -o cuda-12_2.run https://developer.download.nvidia.com/compute/cuda/12.2.2/local_installers/cuda_12.2.2_535.104.05_linux.run
+RUN chmod a+x cuda-12_2.run
+RUN ./cuda-12_2.run --silent --toolkit --toolkitpath=/usr/local/cuda-12.2
+ENV PATH=/usr/local/cuda/bin:${PATH}
+ENV LD_LIBRARY_PATH=/usr/local/cuda/lib64:${LD_LIBRARY_PATH}
+
+FROM base-build-cuda as build-kokkos-cuda
+WORKDIR /opt/kokkos-${KOKKOS_VERSION}
+# RUN wget --progress=dot:giga https://github.com/kokkos/kokkos/archive/refs/tags/${KOKKOS_VERSION}.tar.gz
+# RUN tar -zxf ${KOKKOS_VERSION}.tar.gz && mv /opt/kokkos-${KOKKOS_VERSION}/kokkos-${KOKKOS_VERSION}/* /opt/kokkos-${KOKKOS_VERSION}
+RUN git clone --branch fix-rtld-deepbind https://github.com/cz4rs/kokkos.git /opt/kokkos-${KOKKOS_VERSION}
+RUN cmake -S /opt/kokkos-${KOKKOS_VERSION} -B /opt/kokkos-${KOKKOS_VERSION}/build \
+    -G Ninja \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DCMAKE_INSTALL_PREFIX=/opt/kokkos \
+    -DBUILD_SHARED_LIBS:BOOL=ON \
+    -DBUILD_TESTING:BOOL=OFF \
+    -DKokkos_ENABLE_SERIAL:BOOL=ON \
+    -DKokkos_ENABLE_OPENMP:BOOL=ON \
+    -DCMAKE_CXX_STANDARD=20 \
+    -DKokkos_ENABLE_EXAMPLES:BOOL=OFF \
+    -DKokkos_ENABLE_TESTS:BOOL=OFF \
+    -DKokkos_ENABLE_LIBDL:BOOL=OFF \
+    -DKokkos_ENABLE_CUDA:BOOL=ON \
+    -DKokkos_ARCH_AMPERE80=ON
+RUN cmake --build /opt/kokkos-${KOKKOS_VERSION}/build
+RUN cmake --install /opt/kokkos-${KOKKOS_VERSION}/build
+
+FROM base-build-cuda AS build-wheel-lightning-kokkos-cuda
+WORKDIR /opt/pennylane-lightning
+COPY --from=build-kokkos-cuda /opt/kokkos /opt/kokkos
+ENV CMAKE_PREFIX_PATH=/opt/kokkos:$CMAKE_PREFIX_PATH
+RUN wget --progress=dot:giga https://github.com/PennyLaneAI/pennylane-lightning/archive/refs/tags/v${LIGHTNING_VERSION}.tar.gz
+RUN tar -zxf v${LIGHTNING_VERSION}.tar.gz && mv pennylane-lightning-${LIGHTNING_VERSION}/* /opt/pennylane-lightning
+RUN pip uninstall -y pennylane-lightning
+RUN PL_BACKEND=lightning_kokkos python setup.py build_ext
+RUN PL_BACKEND=lightning_kokkos python setup.py bdist_wheel
+
+FROM nvidia/cuda:12.2.0-runtime-ubuntu22.04 AS wheel-lightning-kokkos-cuda
+RUN apt-get update \
+    && apt-get install --no-install-recommends -y \
+    libgomp1 \
+    python3 \
+    python3-pip \
+    python3-venv \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*
+ENV VIRTUAL_ENV=/opt/venv
+RUN python3 -m venv $VIRTUAL_ENV
+ENV PATH="$VIRTUAL_ENV/bin:$PATH"
+COPY --from=build-kokkos-cuda /opt/kokkos /opt/kokkos
+COPY --from=build-wheel-lightning-kokkos-cuda /opt/pennylane-lightning/dist/ /
+RUN pip install --force-reinstall --no-cache-dir PennyLane_Lightning*.whl
+
+FROM base-build-cuda AS build-wheel-lightning-gpu
+WORKDIR /opt/pennylane-lightning
+ENV VIRTUAL_ENV=/opt/venv
+RUN python3 -m venv $VIRTUAL_ENV
+ENV PATH="$VIRTUAL_ENV/bin:$PATH"
+RUN wget --progress=dot:giga https://github.com/PennyLaneAI/pennylane-lightning-gpu/archive/refs/tags/v${LIGHTNING_VERSION}.tar.gz
+RUN tar -zxf v${LIGHTNING_VERSION}.tar.gz && mv pennylane-lightning-gpu-${LIGHTNING_VERSION}/* /opt/pennylane-lightning
+RUN pip uninstall -y pennylane-lightning-gpu
+RUN pip install --no-cache-dir wheel custatevec-cu12
+RUN --mount=type=bind,source=requirements.txt,target=requirements.txt \
+    pip install --no-cache-dir -r requirements.txt
+RUN python setup.py build_ext --cuquantum=$(python -c "import site; print( f'{site.getsitepackages()[0]}/cuquantum/lib')")
+RUN python setup.py bdist_wheel
+
+FROM nvidia/cuda:12.2.0-runtime-ubuntu22.04 AS wheel-lightning-gpu
+RUN apt-get update \
+    && apt-get install --no-install-recommends -y \
+    libgomp1 \
+    python3 \
+    python3-pip \
+    python3-venv \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*
+ENV VIRTUAL_ENV=/opt/venv
+RUN python3 -m venv $VIRTUAL_ENV
+ENV PATH="$VIRTUAL_ENV/bin:$PATH"
+RUN pip install --no-cache-dir custatevec-cu12
+COPY --from=build-wheel-lightning-gpu /opt/pennylane-lightning/dist/ /
+RUN pip install --no-cache-dir --force-reinstall PennyLane_Lightning*.whl

docker/README.md

@@ -0,0 +1,68 @@
+# PennyLane and the Lightning plugins
+
+PennyLane is an open-source software framework for quantum machine learning, quantum chemistry, and quantum computing, with the ability to run on all hardware. Maintained with ❤️ by Xanadu.
+
+## Documentation
+
+For more information on PennyLane, including the demos, APIs and development guide, visit the [PennyLane documentation site](https://pennylane.ai/).
+
+## Download & install
+
+Each image contains PennyLane and one of several high-performance plugins.
+Choose a device (plugin) among:
+
+- `lightning-gpu`: [pennylane-lightning-gpu](https://github.com/PennyLaneAI/pennylane-lightning-gpu) is a plugin based on the NVIDIA [cuQuantum SDK](https://developer.nvidia.com/cuquantum-sdk).
+- `lightning-kokkos-cuda`: [pennylane-lightning-kokkos](https://github.com/PennyLaneAI/pennylane-lightning#lightning-kokkos-installation) parallelizes state-vector simulations using Kokkos' CUDA backend.
+- `lightning-kokkos-openmp`: [pennylane-lightning-kokkos](https://github.com/PennyLaneAI/pennylane-lightning#lightning-kokkos-installation) parallelizes state-vector simulations using Kokkos' OpenMP backend.
+- `lightning-qubit`: [pennylane-lightning](https://github.com/PennyLaneAI/pennylane-lightning) provides a fast state-vector simulator written in C++.
+
+If you have Docker installed, download and spawn a container with `pennylane-lightning` as follows
+
+```shell
+docker run -v pwd:/io -it vincentmichaudrioux/pennylane:lightning-qubit bash
+```
+
+On certain systems, there may be other solutions supporting Docker containers.
+For instance, NERSC computers (e.g. Perlmutter) have [Shifter](https://docs.nersc.gov/development/shifter/) bringing containers to HPC.
+In this case, spawning a container is simple as
+
+```shell
+shifterimg pull vincentmichaudrioux/pennylane:lightning-qubit
+shifter --image=vincentmichaudrioux/pennylane:lightning-qubit /bin/bash
+```
+
+where the first command downloads the image and the second spawns a container.
+
+## Test
+
+You can test PennyLane and the `lightning-qubit` plugin, for example, with
+
+```shell
+pip install pytest pytest-mock flaky
+pl-device-test --device default.qubit
+pl-device-test --device default.qubit --shots 10000
+pl-device-test --device lightning.qubit
+pl-device-test --device lightning.qubit --shots 10000
+```
+
+## Build
+
+Decide on a target among:
+
+- `wheel-lightning-gpu`: pennylane-lightning-gpu
+- `wheel-lightning-kokkos`: pennylane-lightning-kokkos with Kokkos' OpenMP backend.
+- `wheel-lightning-kokkos-cuda`: pennylane-lightning-kokkos with Kokkos' CUDA backend.
+- `wheel-lightning-qubit`: pennylane-lightning
+
+For instance `TARGET=wheel-lightning-qubit`.
+Then the following command will build the target
+
+```shell
+docker build -f docker/Dockerfile --tag=${TARGET} --target ${TARGET} .
+```
+
+To start a container with a `bash` shell use
+
+```shell
+docker run -v `pwd`:/io -it ${TARGET} bash
+```

pennylane_lightning/core/_version.py

@@ -16,4 +16,4 @@
    Version number (major.minor.patch[-label])
 """
 
-__version__ = "0.33.0-dev7"
+__version__ = "0.33.0-dev8"