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Makefile for Managing Jupyter Environments and Docker Images

Overview

This Makefile is designed to manage Jupyter environments, Docker images, and the installation of dependencies for the atomsci-ampl project. It simplifies the process of building, pulling, pushing Docker images, and running Jupyter servers.

Configuration Variables

  • Environment Configuration:

    • ENV: Specifies the environment (dev, prod, etc.). Default is dev.
    • PLATFORM: Specifies the platform (gpu, cpu, arm). Default is cpu. arm for macOS arm.
    • ARCH: Specifies the platform architecture (linux/amd64 or linux/arm64) to use. Default to current platform.
    • VERSION: The version to be used for the docker tag.

  • Docker Configuration:

    • IMAGE_REPO: Specifies the Docker image repository. Default is atomsci/atomsci-ampl.

  • Jupyter Configuration:

    • JUPYTER_PORT: Specifies the port on which Jupyter will run. Default is 8888.

  • Python Configuration:

    • PYTHON_BIN: Specifies the Python executable to use.
    • VENV: Specifies the virtual environment directory. Default is atomsci-env.

  • Work Directory:

    • WORK_DIR: Specifies the working directory inside the Docker container where files will be stored. Default is work.

Makefile Targets

  • Docker Image Management:

    • make pull-docker: Pull the Docker image from the repository.
    • make push-docker: Push the Docker image to the repository.
    • make load-docker: Load a Docker image from a tarball (ampl-$(PLATFORM)-$(ENV).tar.gz).
    • make save-docker: Save the Docker image to a tarball (ampl-$(PLATFORM)-$(ENV).tar.gz).
    • make build-docker: Build the Docker image for the specified platform and environment.

  • Installation:

    • make install: Install atomsci-ampl system-wide.
    • make install-dev: Install atomsci-ampl in user space.
    • make install-system: Install atomsci-ampl system-wide.
    • make install-venv: Install atomsci-ampl in a virtual environment.

  • Jupyter Notebook and Lab:

    • make jupyter-notebook: Start a Jupyter Notebook server.
    • make jupyter-lab: Start a Jupyter Lab server.

  • Testing and Linting:

    • make pytest: Run all tests within the Docker container.
    • make pytest-unit: Run unit tests within the Docker container.
    • make pytest-integrative: Run integrative tests within the Docker container.
    • make ruff: Run the ruff linter.
    • make ruff-fix: Run the ruff linter and automatically fix issues.

  • Entrypoint

    • make shell: Go inside the container's shell.

  • Setup and Uninstallation:

    • make setup: Set up a virtual environment and install dependencies.
    • make uninstall: Uninstall atomsci-ampl system-wide.
    • make uninstall-dev: Uninstall atomsci-ampl from user space.
    • make uninstall-system: Uninstall atomsci-ampl system-wide.
    • make uninstall-venv: Uninstall atomsci-ampl from the virtual environment.

Usage Examples

Managing Docker Images

To load a Docker image from a tarball:

make load-docker

To pull the latest Docker image:

make pull-docker

To build a Docker image:

make build-docker

Starting Jupyter Servers

To start a Jupyter Notebook server:

make jupyter-notebook

To start a Jupyter Lab server:

make jupyter-lab

Setting Up the Development Environment

To set up a virtual environment with the appropriate dependencies:

make setup

This Makefile provides a comprehensive approach to managing Docker images, running Jupyter servers, and handling the installation and setup of your development environment. It streamlines workflows, making it easier to maintain and develop the atomsci-ampl project.