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Update Dockerfile and its README
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‎docker/README.md‎

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@@ -15,7 +15,8 @@ OpenFermion (or any of its plugins) using the standard procedure.
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## What's included?
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- Git
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- Python 3
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- Python 3.12
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- [Miniconda](https://www.anaconda.com/docs/getting-started/miniconda/main)
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- [OpenFermion](https://github.com/quantumlib/OpenFermion)
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- [Cirq](https://github.com/quantumlib/Cirq)
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- [Psi4](http://www.psicode.org)
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## Setting up Docker for the first time
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The Dockerfile is based on the [Ubuntu image](https://hub.docker.com/_/ubuntu) (ver. 22.04).
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It creates a Python (ver. 3.12) virtual environemnt (named `fermion`) using Miniconda and installs all dependencies within it. Psi4 is installed with a conda [command](https://psicode.org/installs/v191/).
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The default configuration uses the Miniconda installer (ver. 25.5.1-1) for Python 3.12 on Linux `aarch64` architecture.
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### Customizing the Environment
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You can manually edit the Dockerfile if you need to set up a different development environment (e.g., change the Ubuntu, Python, Miniconda, or Psi4 version).
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If your local machine builds Linux `x86_64` architecture with the Dockerfile, the `wget` command
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for the Miniconda installer (Line 40 in the Dockerfile)
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```
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wget https://repo.anaconda.com/miniconda/Miniconda3-py312_25.5.1-1-Linux-aarch64.sh -O ~/miniconda3/miniconda.sh && \
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```
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must be changed to
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```
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wget https://repo.anaconda.com/miniconda/Miniconda3-py312_25.5.1-1-Linux-x86_64.sh -O ~/miniconda3/miniconda.sh && \
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```
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You can check other Miniconda installers [here](https://repo.anaconda.com/miniconda/).
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### Building Docker Image
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You first need to install [Docker](https://www.docker.com/).
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Once Docker is setup, one can navigate to the folder containing the
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Dockerfile for building the OpenFermion image (docker/dockerfile) and run
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Building the Dockerfile starts from a base image of Ubuntu and then installs
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OpenFermion, its plugins, and the necessary applications needed for running these
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programs. This is a fairly involved setup and will take some time
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(perhaps up to thiry minutes depending on the computer). Once installation has
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completed, run the image with
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(perhaps up to thirty minutes depending on the computer) and disk space (several gigabytes). Once installation has completed, run the image with
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```
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docker run -it openfermion_docker
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docker run -it --name openfermion_container -v $(pwd):/root/workspace openfermion_docker
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```
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With this command the terminal enters a new environment which emulates Ubuntu with
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OpenFermion and accessories installed. To transfer files from somewhere on the disk to the Docker
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container, first run `docker ps` in a separate terminal from the one running
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Docker. This returns a list of running containers, e.g.:
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```
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+CONTAINER ID IMAGE COMMAND CREATED
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+STATUS PORTS NAMES
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+3cc87ed4205b 5a67a4d66d05 "/bin/bash" 2 hours ago
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+Up 2 hours competent_feynman
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```
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In this example, the container name is "competent_feynman" (the name is
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random and generated automatically). Using this name, one can then copy
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files into the active Docker session from other terminal using:
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where "openfermion_container" is an arbitrary choice for the name of our docker container. This command will mount your current local directory to `/root/workspace` inside the running container. You can activate the virtual environment `fermion` in the container with
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```
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docker cp [path to file on disk] [container name]:[path in container]
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source activate fermion
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```
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An alternative way of loading files onto the Docker container is through

‎docker/dockerfile‎

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# Dockerfile for OpenFermion, Cirq, and select plugins.
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FROM ubuntu
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FROM ubuntu:22.04
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USER root
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RUN apt-get update
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# Install utilities
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RUN apt-get install -y bzip2
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RUN apt-get install -y cmake
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RUN apt-get install -y git
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RUN apt-get install -y wget
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RUN apt-get install -y libblas-dev
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RUN apt-get install -y liblapack-dev
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# Install Python 3
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RUN apt-get install -y python3
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# Install pip.
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RUN apt-get install -y python3-pip
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# Install Psi4.
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RUN cd /root; wget http://vergil.chemistry.gatech.edu/psicode-download/psi4conda-1.2.1-py36-Linux-x86_64.sh
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RUN echo '/root/psi4conda' | bash /root/psi4conda-1.2.1-py36-Linux-x86_64.sh
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RUN rm /root/psi4conda-1.2.1-py36-Linux-x86_64.sh
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RUN export PATH=/root/psi4conda/bin:$PATH
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# Install PySCF.
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RUN cd /root; git clone https://github.com/sunqm/pyscf
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RUN cd /root/pyscf/pyscf/lib; mkdir build; cd build; cmake ..; make
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# Install OpenFermion, Cirq, and plugins.
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RUN pip3 install openfermion
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RUN pip3 install cirq
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RUN pip3 install openfermioncirq
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RUN pip3 install openfermionpsi4
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RUN pip3 install openfermionpyscf
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# Update paths
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RUN export PATH=/root/psi4conda/bin:$PATH
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RUN export PYTHONPATH=/root/pyscf:$PYTHONPATH
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# Make python point to python3
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RUN ln -s /usr/bin/python3 /usr/bin/python
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ENTRYPOINT bash
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WORKDIR /root/workspace
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COPY . /root/workspace
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# Set PATH for miniconda
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ENV PATH=/root/miniconda3/bin:$PATH
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# Set PATH for pyscf
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ENV PYTHONPATH=/root/pyscf
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RUN apt-get update && \
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apt-get install -y build-essential \
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bzip2 \
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cmake \
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git \
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wget \
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libblas-dev \
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liblapack-dev \
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curl
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# Install miniconda for python 3.12, Linux aarch
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# https://www.anaconda.com/docs/getting-started/miniconda/install#quickstart-install-instructions
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RUN mkdir -p ~/miniconda3 && \
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wget https://repo.anaconda.com/miniconda/Miniconda3-py312_25.5.1-1-Linux-aarch64.sh -O ~/miniconda3/miniconda.sh && \
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bash ~/miniconda3/miniconda.sh -b -u -p ~/miniconda3 && \
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rm ~/miniconda3/miniconda.sh && \
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/bin/bash -c "source ~/miniconda3/bin/activate" && \
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conda init --all && \
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# To accept a channel's Terms of Service
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conda tos accept --override-channels --channel https://repo.anaconda.com/pkgs/main && \
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conda tos accept --override-channels --channel https://repo.anaconda.com/pkgs/r && \
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# Create virtual env (fermion) with installing Psi4
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conda create -n fermion psi4 python=3.12 -c conda-forge -y && \
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conda install -n fermion pip -y && \
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# Install OpenFermion, Cirq, and plugins
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conda run -n fermion pip install openfermion \ cirq \ openfermioncirq \ openfermionpsi4 \ openfermionpyscf && \
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# Install PySCF
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cd /root && \
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git clone https://github.com/sunqm/pyscf && \
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cd /root/pyscf/pyscf/lib && \
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mkdir build && \
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cd build && \
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cmake .. && \
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make

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