Docker update (#161)

CHANGES

@@ -1,3 +1,6 @@
+Pre-release:
+    - Docker update, see the ["docker/"] directory
+
 Version 4.3.3 - 8 August 2023
     - Minor bugfix in pyqpp setup.py that prevented pip install from remote
     - Bug fix in qpp::QEngine::execute() that prevented setting the initial

docker/Dockerfile

@@ -0,0 +1,32 @@
+FROM ubuntu:latest
+ENV TZ="America/Toronto"
+RUN apt-get update && \
+    apt-get -y update && \
+    apt-get install -yq tzdata && \
+    ln -fs /usr/share/zoneinfo/America/Toronto /etc/localtime && \
+    dpkg-reconfigure -f noninteractive tzdata
+
+RUN apt-get install -y build-essential python3.10 python3-pip python3-dev \
+    libeigen3-dev cmake sudo git vim
+
+# Install pyqpp
+RUN pip3 -q install pip --upgrade
+RUN pip3 install jupyter matplotlib numpy
+RUN pip3 install git+https://github.com/softwareqinc/qpp
+
+# Enable a normal user with sudo access
+RUN useradd -m -c "softwareQ" sq
+RUN echo '%sq ALL=(ALL) NOPASSWD:ALL' >> /etc/sudoers
+USER sq
+
+# Clone and install Quantum++
+WORKDIR /home/sq
+RUN git clone --depth 1 --branch main https://github.com/softwareqinc/qpp
+WORKDIR /home/sq/qpp
+RUN cmake -B build -DWITH_UNIT_TESTS=ON -DWITH_EXAMPLES=ON && \
+    sudo cmake --build build --target install
+USER sq
+WORKDIR /home/sq
+
+# Create a notebook directory for Jupyter
+RUN mkdir notebooks

docker/README.md

@@ -0,0 +1,23 @@
+## Docker
+
+A self-explanatory minimalistic Docker file is provided
+in [`Dockerfile`](https://github.com/softwareqinc/qpp/tree/main/docker/Dockerfile).
+
+Build the image by executing
+
+```shell
+docker build -t softwareq-qpp .
+```
+
+Run the Jupyter server in a container by executing
+
+```shell
+docker run -p8888:8888 -it --workdir=/home/sq/notebooks softwareq-qpp sh -c "jupyter notebook --port=8888 --no-browser --ip=0.0.0.0"
+```
+
+In case you want to use the Docker container as a development environment, mount
+your directory (in this case the current directory) in a Docker container with
+
+```shell
+docker run --rm -it --workdir=/home/sq/hostdir -v ${PWD}:/home/sq/hostdir softwareq-qpp /bin/bash 
+```