build(docker): update and fix dockerfile, add pre-commit to dev deps

Signed-off-by: David Wallace <[email protected]>

.dockerignore

@@ -0,0 +1,19 @@
+.venv/
+# Ignore the 'data' and 'output' directories
+data/
+output/
+examples/
+
+# Ignore Python bytecode files and cache directories
+*.pyc
+*.pyo
+__pycache__/
+
+# Ignore any other unnecessary files (e.g., logs, test outputs)
+*.log
+*.bak
+*.swp
+
+# Optionally, ignore other common file types you don't want in the image
+*.git
+*.gitignore

Dockerfile

@@ -1,33 +1,33 @@
-# set base image (host OS)
-FROM python:3.12
+# Use a Python image with uv pre-installed
+FROM ghcr.io/astral-sh/uv:python3.12-bookworm-slim
 
-RUN addgroup -S nonroot \
-    && adduser -S nonroot -G nonroot
+# Install the project into `/app`
+WORKDIR /app
 
-USER nonroot
+# Enable bytecode compilation
+ENV UV_COMPILE_BYTECODE=1
 
-# set the working directory in the container
-WORKDIR /code
+# Copy from the cache instead of linking since it's a mounted volume
+ENV UV_LINK_MODE=copy
 
-# copy the dependencies file to the working directory
-COPY ./raman-fitting ./raman-fitting
+# Install the project's dependencies using the lockfile and settings
+RUN --mount=type=cache,target=/root/.cache/uv \
+    --mount=type=bind,source=uv.lock,target=uv.lock \
+    --mount=type=bind,source=pyproject.toml,target=pyproject.toml \
+    uv sync --frozen --no-install-project
 
-# copy setup.cfg to work dir
-# COPY setup.cfg .
-# COPY setup.py .
-# install package test, maybe not possible because only src
-# RUN pip install -e ./
+# Then, add the rest of the project source code and install it
+# Installing separately from its dependencies allows optimal layer caching
+ADD . /app
 
+RUN --mount=type=cache,target=/root/.cache/uv \
+    uv sync --frozen
 
-# install dependencies
-RUN pip install -r requirements.txt
+# Place executables in the environment at the front of the path
+ENV PATH="/app/.venv/bin:$PATH"
 
-RUN pip install --upgrade build
-RUN build ./
-RUN pip install -e  ./
+# Reset the entrypoint, don't invoke `uv`
+ENTRYPOINT ["uv", "run"]
 
-# copy the content of the local src directory to the working directory
-#COPY src/ .
-
-# command to run on container start
-CMD [ "raman_fitting run examples" ]
+# Default command
+CMD ["raman_fitting", "run", "examples"]

pyproject.toml

@@ -9,7 +9,7 @@ authors = [
   {name = "David Wallace", email = "[email protected]"},
 ]
 description = "Python framework for the batch processing and deconvolution of raman spectra."
-readme = {file = "README.md", content-type = "text/markdown"}
+readme = "README.md"
 keywords = ["spectroscopy", "Raman", "fitting", "deconvolution", "batch processing", "carbonaceous materials"]
 classifiers = [
 	"License :: OSI Approved :: MIT License",
@@ -57,6 +57,7 @@ dev = [
 	"pydocstyle",
 	"black",
 	"ruff",
+	"pre-commit",
 	"bump-my-version",
 	{include-group = "pytest"}
 	]