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@@ -29,27 +29,27 @@ OpenFermion (or any of its plugins) using the standard procedure.
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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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It creates a Python (ver. 3.12) virtual environemnt (named `fermion`) using Miniforge 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 latest Miniforge installer 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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You can manually edit the Dockerfile if you need to set up a different development environment (e.g., changing the Ubuntu, Python, Miniforge, 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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for the Miniforge installer (Line 40 in the Dockerfile)
You can check other Miniconda installers [here](https://repo.anaconda.com/miniconda/).
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You can check other Miniforge installers [here](https://github.com/conda-forge/miniforge?tab=readme-ov-file#requirements-and-installers).
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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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Dockerfile for building the OpenFermion image (/docker/dockerfile) and run
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```
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docker build -t openfermion_docker .
@@ -59,15 +59,21 @@ where "openfermion_docker" is just an arbitrary name for our docker image.
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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 thirty minutes depending on the computer) and disk space (several gigabytes). Once installation has completed, run the image with
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(perhaps up to thirty minutes depending on the computer) and disk space (several gigabytes).
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### Running the Container
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Once the image has been built, run the image with
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```
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docker run -it --name openfermion_container -v $(pwd):/root/workspace openfermion_docker
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```
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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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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.
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By default, the virtual environment `fermion` is automatically activated in the running container.
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After installing the `Dev Containers` extension in Visual Studio Code,
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you can open the container with the following option:
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```
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source activate fermion
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Command Palette -> Dev Containers: Attach to Running Container..
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```
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and select `openfermion_container` for this example.
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An alternative way of loading files onto the Docker container is through
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remote repos such as GitHub. Git is installed in the Docker image.
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