continue adding deps for container-based build

.containerignore

@@ -0,0 +1,3 @@
+.ccls-cache/
+/target
+**/*.rs.bk

.tarpaulin.toml

@@ -0,0 +1,8 @@
+[test_config]
+engine = "Llvm"
+follow-exec = true
+skip-clean = true
+target-dir = "target/tarpaulin"
+exclude-files = [
+    "target/*"
+]

Containerfile

@@ -1,19 +1,46 @@
-ARG RUST_VERSION=1.76
-FROM rust:${RUST_VERSION} as builder
+FROM rust:1.76 as builder
+
+LABEL org.opencontainers.image.source=https://github.com/berquist/rchem
+LABEL org.opencontainers.image.description="quantum chemistry in Rust"
+LABEL org.opencontainers.image.licenses=BSD-3-Clause
 
 # hadolint ignore=DL3008
 RUN \
-    --mount=type=cache,target=/var/cache/apt \
+    --mount=type=cache,target=/var/cache/apt,sharing=locked \
+    --mount=type=cache,target=/var/lib/apt,sharing=locked \
     apt-get update \
-    && apt-get install -y --no-install-recommends libgsl-dev \
+    && apt-get install -y --no-install-recommends \
+      cmake \
+      gfortran \
+      libclang-dev \
+      libgsl-dev \
+      liblapacke-dev \
     && rm -rf /var/lib/apt/lists/*
 
-RUN cargo install cargo-tarpaulin
-
+ARG PYENV_ROOT=/pyenv
+ENV PYENV_ROOT "${PYENV_ROOT}"
+ENV PATH "${PYENV_ROOT}/shims:${PYENV_ROOT}/bin:${PATH}"
+ARG PYTHON_VERSION=3.11.8
+RUN git clone https://github.com/pyenv/pyenv.git "${PYENV_ROOT}" \
+    && pyenv install "${PYTHON_VERSION}" \
+    && pyenv rehash \
+    && pyenv global "${PYTHON_VERSION}"
 
 WORKDIR /code/rchem
+COPY requirements.txt requirements.txt
+# hadolint ignore=DL3013
+RUN python -m venv ${HOME}/venv \
+    && . "${HOME}"/venv/bin/activate \
+    && python -m pip install --no-cache-dir -U pip setuptools \
+    && python -m pip install --no-cache-dir -r requirements.txt
+
+RUN cargo install cargo-tarpaulin
+
 COPY . .
+
+ENV LD_LIBRARY_PATH "${PYENV_ROOT}/versions/${PYTHON_VERSION}/lib:${LD_LIBRARY_PATH}"
+
 RUN \
-    --mount=type=cache,target=/code/rchem/target \
+    --mount=type=cache,target=/code/rchem/target,sharing=locked \
     cargo tarpaulin --workspace --all-features --out Xml Html \
     && cargo build --release

requirements.txt

@@ -0,0 +1 @@
+basis-set-exchange