Added docker development enviornment container to use with VSCode

.devcontainer/devcontainer.json

@@ -0,0 +1,38 @@
+{
+	"name": "MTUQ Development",
+	"dockerComposeFile": "../docker-compose.yml",
+	"service": "dev",
+	"workspaceFolder": "/workspace",
+
+	// Configure tool-specific properties
+	"customizations": {
+		"vscode": {
+			"extensions": [
+				"ms-python.python",
+				"ms-python.vscode-pylance",
+				"ms-python.black-formatter",
+				"ms-python.isort",
+				"ms-python.flake8",
+				"ms-toolsai.jupyter",
+				"ms-vscode.vscode-json"
+			],
+			"settings": {
+				"python.defaultInterpreterPath": "/usr/local/bin/python",
+				"python.testing.pytestEnabled": true,
+				"python.testing.unittestEnabled": false,
+				"editor.formatOnSave": true,
+				"files.eol": "\n"
+			}
+		}
+	},
+
+	// Use 'forwardPorts' to make a list of ports inside the container available locally
+	// "forwardPorts": [8000, 8888],
+
+	// Use 'postCreateCommand' to run commands after the container is created
+	"postCreateCommand": "pip install -e .",
+
+	// Comment out to connect as root instead. More info: https://aka.ms/vscode-remote/containers/non-root
+	"remoteUser": "developer"
+}
+

.dockerignore

@@ -0,0 +1,65 @@
+# Python
+__pycache__/
+*.py[cod]
+*$py.class
+*.so
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+
+# Virtual environments
+venv/
+env/
+ENV/
+.venv
+
+# IDE
+.vscode/
+.idea/
+*.swp
+*.swo
+*~
+
+# Git
+.git/
+.gitignore
+
+# Documentation builds
+docs/_build/
+docs/build/
+
+# Testing
+.pytest_cache/
+.coverage
+htmlcov/
+.tox/
+
+# Jupyter
+.ipynb_checkpoints/
+*.ipynb
+
+# OS
+.DS_Store
+Thumbs.db
+
+# Docker
+Dockerfile
+docker-compose.yml
+.dockerignore
+
+# Data files (optional - comment out if you want to include data)
+# data/
+

.gitignore

@@ -6,6 +6,8 @@ tmp*
 *.eps
 *.png
 *.ps
+*.nc
+*_solution.json
 
 build/
 __pycache__/

Dockerfile

@@ -0,0 +1,48 @@
+# Development Dockerfile for mtuq
+FROM python:3.11-slim
+
+# Set working directory
+WORKDIR /workspace
+
+# Install system dependencies including OpenMPI for parallel execution
+RUN apt-get update && apt-get install -y \
+    build-essential \
+    gcc \
+    g++ \
+    gfortran \
+    libnetcdf-dev \
+    libhdf5-dev \
+    pkg-config \
+    git \
+    vim \
+    curl \
+    openmpi-bin \
+    libopenmpi-dev \
+    && rm -rf /var/lib/apt/lists/*
+
+# Set environment variables
+ENV PYTHONUNBUFFERED=1 \
+    PYTHONDONTWRITEBYTECODE=1 \
+    PIP_NO_CACHE_DIR=1 \
+    PIP_DISABLE_PIP_VERSION_CHECK=1 \
+    OMPI_ALLOW_RUN_AS_ROOT=1 \
+    OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 \
+    OMPI_MCA_btl_vader_single_copy_mechanism=none
+
+# Copy the full source to install dependencies from pyproject.toml
+COPY . /workspace
+
+# Install Python dependencies from pyproject.toml (single source of truth)
+# Use [dev] extras to include development dependencies like mpi4py
+RUN pip install --upgrade pip setuptools wheel && \
+    pip install -e ".[dev]"
+
+# Create a non-root user for development
+RUN useradd -m -s /bin/bash developer && \
+    chown -R developer:developer /workspace
+
+USER developer
+
+# Default command
+CMD ["/bin/bash"]
+

docker-compose.yml

@@ -0,0 +1,23 @@
+services:
+  dev:
+    build:
+      context: .
+      dockerfile: Dockerfile
+    container_name: mtuq-dev
+    volumes:
+      - .:/workspace
+      - mtuq-data:/workspace/data
+    working_dir: /workspace
+    stdin_open: true
+    tty: true
+    environment:
+      - PYTHONUNBUFFERED=1
+      - PYTHONDONTWRITEBYTECODE=1
+    # Uncomment the following lines if you need to expose ports
+    # ports:
+    #   - "8000:8000"
+    #   - "8888:8888"
+
+volumes:
+  mtuq-data:
+