Docker prep

Dockerfile.arm

@@ -1,20 +1,29 @@
-FROM --platform=linux/arm64 python:3.10-slim
+#  This applies to mchip on arm64
+FROM python:3.10-slim
 
 RUN apt-get update && apt-get install -y \
     build-essential \
     git \
     curl \
     ca-certificates \
+    libxrender1 \
+    libxext6 \
+    libsm6 \
     && rm -rf /var/lib/apt/lists/*
 
 RUN pip install --no-cache-dir uv
 
 WORKDIR /app
 
-COPY pyproject.toml .
-COPY VERSION .
+COPY pyproject.toml VERSION README.md LICENSE build.sh install.sh ./
+COPY uv.lock.mchip ./uv.lock
 COPY atomsci ./atomsci
 
-RUN uv sync --extra mchip --group docker --no-dev
+RUN uv sync --frozen --extra mchip --group docker --group dev
+ENV PATH="/app/.venv/bin:$PATH"
 
-CMD ["uv", "run", "python", "-c", "import atomsci; print('arm64/mchip-style ok')"]
+# Install atomsci-ampl
+RUN ./build.sh
+RUN ./install.sh
+
+CMD ["uv", "run", "python", "-c", "import atomsci.ddm; print('arm64/mchip-style ok')"]

Dockerfile.cpu

@@ -1,12 +1,28 @@
 FROM python:3.10-slim
 
-RUN pip install uv
+RUN apt-get update && apt-get install -y \
+    build-essential \
+    git \
+    curl \
+    ca-certificates \
+    libxrender1 \
+    libxext6 \
+    libsm6 \
+    && rm -rf /var/lib/apt/lists/*
+
+RUN pip install --no-cache-dir uv
+
 WORKDIR /app
 
-COPY pyproject.toml .
+COPY pyproject.toml VERSION README.md LICENSE build.sh install.sh ./
+COPY uv.lock.cpu ./uv.lock
 COPY atomsci ./atomsci
-COPY VERSION .
 
-RUN uv sync --extra cpu
+RUN uv sync --frozen --extra cpu --group docker --group dev
+ENV PATH="/app/.venv/bin:$PATH"
+
+# Install atomsci-ampl
+RUN ./build.sh
+RUN ./install.sh
 
-CMD ["uv", "run", "python", "-c", "import atomsci; print('cpu ok')"]
+CMD ["uv", "run", "python", "-c", "import atomsci.ddm; print('cpu ok')"]

Dockerfile.gpu

@@ -1,13 +1,31 @@
 FROM nvidia/cuda:12.1.1-cudnn8-runtime-ubuntu22.04
 
-RUN apt-get update && apt-get install -y python3.10 python3-pip
-RUN python3.10 -m pip install uv
+RUN apt-get update && apt-get install -y \
+    python3.10 \
+    python3-pip \
+    python3.10-venv \
+    build-essential \
+    git \
+    curl \
+    ca-certificates \
+    libxrender1 \
+    libxext6 \
+    libsm6 \
+    && rm -rf /var/lib/apt/lists/*
+
+RUN python3.10 -m pip install --no-cache-dir uv
 
 WORKDIR /app
-COPY pyproject.toml .
+
+COPY pyproject.toml VERSION README.md LICENSE build.sh install.sh ./
+COPY uv.lock.cuda ./uv.lock
 COPY atomsci ./atomsci
-COPY VERSION .
 
-RUN uv sync --extra cuda
+RUN uv sync --frozen --extra cuda --group docker --group dev
+ENV PATH="/app/.venv/bin:$PATH"
+
+# Install atomsci-ampl
+RUN ./build.sh
+RUN ./install.sh
 
-CMD ["uv", "run", "python3.10", "-c", "import atomsci; print('cuda ok')"]
+CMD ["uv", "run", "python", "-c", "import atomsci.ddm; print('cuda ok')"]

Dockerfile.rocm

@@ -7,16 +7,25 @@ RUN apt-get update && apt-get install -y \
     build-essential \
     git \
     curl \
-    ca-certificates
+    ca-certificates \
+    libxrender1 \
+    libxext6 \
+    libsm6 \
+    && rm -rf /var/lib/apt/lists/*
 
 RUN python3.10 -m pip install --no-cache-dir uv
 
 WORKDIR /app
 
-COPY pyproject.toml .
-COPY VERSION .
+COPY pyproject.toml VERSION README.md LICENSE build.sh install.sh ./
+COPY uv.lock.rocm ./uv.lock
 COPY atomsci ./atomsci
 
-RUN uv sync --extra rocm --group docker --no-dev
+RUN uv sync --frozen --extra rocm --group docker --group dev
+ENV PATH="/app/.venv/bin:$PATH"
 
-CMD ["uv", "run", "python3.10", "-c", "import atomsci; print('rocm ok')"]
+# Install atomsci-ampl
+RUN ./build.sh
+RUN ./install.sh
+
+CMD ["uv", "run", "python", "-c", "import atomsci.ddm; print('rocm ok')"]

Makefile

@@ -28,7 +28,7 @@ VERSION=$(shell cat VERSION)
 ifeq ($(ENV), prod)
     TAG = v$(VERSION)-$(SUBTAG)
 else
-    TAG = $(ENV)-$(PLATFORM)
+    TAG = $(ENV)-$(SUBTAG)
 endif
 
 # IMAGE REPOSITORY
@@ -58,9 +58,24 @@ load-docker:
 pull-docker:
 	docker pull $(IMAGE_REPO):$(TAG)
 
-# Push Docker image
+# Push Docker image.
+# if cpu, also set those as default tags. like atomsci/atomsci-ampl:vx.x.x, atomsci/atomsci-ampl:latest
 push-docker:
-	docker buildx build --no-cache -t $(IMAGE_REPO):$(TAG) -t $(IMAGE_REPO):latest-$(SUBTAG) --build-arg ENV=$(ENV) $(PLATFORM_ARG) --push -f Dockerfile.$(PLATFORM) .
+ifeq ($(PLATFORM),cpu)
+	docker buildx build --no-cache \
+		-t $(IMAGE_REPO):$(TAG) \
+		-t $(IMAGE_REPO):v$(VERSION) \
+		-t $(IMAGE_REPO):latest \
+		-t $(IMAGE_REPO):latest-$(SUBTAG) \
+		--build-arg ENV=$(ENV) $(PLATFORM_ARG) --push \
+		-f Dockerfile.$(PLATFORM) .
+else
+	docker buildx build --no-cache \
+		-t $(IMAGE_REPO):$(TAG) \
+		-t $(IMAGE_REPO):latest-$(SUBTAG) \
+		--build-arg ENV=$(ENV) $(PLATFORM_ARG) --push \
+		-f Dockerfile.$(PLATFORM) .
+endif
 
 # Save Docker image
 save-docker:
@@ -182,4 +197,4 @@ sync-rocm:
 	./sync_uv_env.sh rocm
 
 sync-mchip:
-	./sync_uv_env.sh mchip
+	./sync_uv_env.sh mchip

Makefile.md

@@ -39,6 +39,24 @@ This Makefile is designed to manage Jupyter environments, Docker images, and the
   - `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.
 
+***Note:***
+
+Usage for docker build:
+
+```
+make build-docker PLATFORM=<variant> ARCH=<docker-platform> ENV=<env>
+```
+
+Examples:
+
+```
+make build-docker PLATFORM=cpu ARCH=linux/amd64 ENV=prod
+make build-docker PLATFORM=gpu ARCH=linux/amd64 ENV=prod
+make build-docker PLATFORM=rocm ARCH=linux/amd64 ENV=prod
+make build-docker PLATFORM=rocm ARCH=linux/amd64 ENV=prod
+make build-docker PLATFORM=cpu ARCH=linux/arm64 ENV=prod
+```
+
 - **Jupyter Notebook and Lab:**
 
   - `make jupyter-notebook`: Start a Jupyter Notebook server.

README.md

@@ -293,6 +293,10 @@ python -m ipykernel install --user --name atomsci-env
 - Create a workspace folder to mount with Docker environment and transfer files.
 - Get the Docker image and run it. Since 1.6.3, there are some changes with the AMPL Docker.
 
+The AMPL Docker image is available on Docker Hub:
+
+[https://hub.docker.com/r/atomsci/atomsci-ampl](https://hub.docker.com/r/atomsci/atomsci-ampl)
+
 To retrieve, run version 1.6.2 or earlier, please specify the desired version tag:
   ```
   docker pull atomsci/atomsci-ampl:v1.6.2

atomsci/ddm/docs/source/get_started/install_with_docker.rst

@@ -6,7 +6,7 @@ This page provides an option to use Docker to install `AMPL <https://github.com/
 
 To install `AMPL <https://github.com/ATOMScience-org/AMPL>`_ software using Docker, the major steps are:
 
-* :ref:`Create Docker`
+* :ref:`Create or download a Docker`
 * :ref:`Start container`
 * :ref:`Start Jupyter notebook`
 
@@ -29,7 +29,7 @@ You can either pull a prebuilt `AMPL <https://github.com/ATOMScience-org/AMPL>`_
 Option 1: Pull a Prebuilt AMPL Image from Docker Repo
 =====================================================
 
-The simplest method is to download a prebuilt Docker image from DockerHub. For every official `AMPL <https://github.com/ATOMScience-org/AMPL>`_ release, a docker image will be pushed to its `Docker Hub <https://hub.docker.com/r/atomsci/atomsci-ampl>`_. 
+The simplest method is to download a prebuilt Docker image from DockerHub. For every official `AMPL <https://github.com/ATOMScience-org/AMPL>`_ release, a docker image will be pushed to its `Docker Hub <https://hub.docker.com/r/atomsci/atomsci-ampl>`_.
 
 To pull a prebuilt `AMPL <https://github.com/ATOMScience-org/AMPL>`_ image, the method varies based on its version.
 
@@ -39,11 +39,11 @@ For a pre-1.6.3 release:
 
    docker pull atomsci/atomsci-ampl:v1.6.2   # Specify a version to pull, ie, v1.6.2.
 
-For 1.6.3 and later, you can download the latest images for various platforms (CPU, GPU, or Linux/ARM64), an example: 
+For 1.6.3 and later, you can download the latest images for various platforms (CPU, GPU, or Linux/ARM64), an example:
 
 .. code-block::
 
-   docker pull atomsci/atomsci-ampl:latest-cpu   # Specify the latest image built for a platform (use those for tags 'cpu', 'gpu', or 'arm') 
+   docker pull atomsci/atomsci-ampl:latest-cpu   # Specify the latest image built for a platform (use those for tags 'cpu', 'gpu', or 'arm')
 
 After that, please follow the instruction from the ":ref:`Start container`" step.
 
@@ -60,7 +60,7 @@ First clone `AMPL <https://github.com/ATOMScience-org/AMPL>`_  github repo, then
 
 .. code-block::
 
-   git clone https://github.com/ATOMScience-org/AMPL.git  
+   git clone https://github.com/ATOMScience-org/AMPL.git
    ### The following line is _optional_. If you want to check out a development branch instead of the default branch (master).
    git checkout 1.6.3                    # (optional) checkout a dev branch, 1.6.3 for example
    cd AMPL
@@ -82,7 +82,7 @@ This normally takes about 15-20 minutes to build. Once it's built on your machin
 Run a Docker Container
 **********************
 
-To see what images are running on your machine, type "docker images". 
+To see what images are running on your machine, type "docker images".
 
 
 .. image:: ../_static/img/install_with_docker_files/docker_run.png
@@ -93,13 +93,13 @@ Use "docker run ... `<IMAGE>`" command to start the container. The command synta
 
    docker run -it -p <port>:<port> -v <local_folder>:<directory_in_docker> <IMAGE> bash
 
-Use the following example to start the container. For images created or downloaded from version 1.6.3 or later, append 'bash' to the end of the docker run command to open a bash session. By default, the container starts with a Python interpreter session. 
+Use the following example to start the container. For images created or downloaded from version 1.6.3 or later, append 'bash' to the end of the docker run command to open a bash session. By default, the container starts with a Python interpreter session.
 
 .. code-block::
 
     docker run -it -p 8888:8888 -v ${PWD}:/home atomsci/atomsci-ampl:latest-cpu bash   # replace with your <IMAGE>:<TAG>
 
-To get more info for the "docker run" command options, type "docker run --help": 
+To get more info for the "docker run" command options, type "docker run --help":
 
 .. code-block::
 
@@ -135,10 +135,10 @@ Copy and paste the URL from the output message (highlighted in yellow from above
 .. note::
 
     *If this doesn't work, exit the container and choose a different port
-    such as "7777" or "8899" (in all 3 places it's 
-    written), then rerun both commands in "Start a Docker container" and 
-    "Start the Jupyter notebook from a container". 
-    Be sure to save any work in your container. See instructions on how to "Save work from Docker Jupyter".*  
+    such as "7777" or "8899" (in all 3 places it's
+    written), then rerun both commands in "Start a Docker container" and
+    "Start the Jupyter notebook from a container".
+    Be sure to save any work in your container. See instructions on how to "Save work from Docker Jupyter".*
 
 Once connected, you will see a screen like this:
 

pyproject.toml

@@ -117,6 +117,7 @@ pattern = "(?P<version>\\d+\\.\\d+\\.\\d+.*)"
 [tool.hatch.build.targets.wheel]
 packages = ["atomsci"]
 exclude = [
+  "uv.lock*",
   "atomsci/ddm/examples/archive/**",        # old tutorials
   "atomsci/ddm/test/test_datasets/**",      # test datasets
   "**/*.tar.gz",
@@ -126,6 +127,7 @@ exclude = [
 
 [tool.hatch.build.targets.sdist]
 exclude = [
+  "uv.lock*",
   "atomsci/ddm/examples/archive/**",        # old tutorials
   "atomsci/ddm/test/test_datasets/**",      # test datasets
   "**/*.tar.gz",