Dockerfile CPU support in progress

.dockerignore

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+# Git metadata
+.git
+.gitignore
+
+# Build artifacts
+build/
+dist/
+bin/
+*.o
+*.so
+*.a
+
+# Python junk
+__pycache__/
+*.pyc
+*.pyo
+*.egg-info/
+

docker-compose.yml

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+services:
+  build:
+    image: cytnx:build
+    build:
+      context: .
+      dockerfile: docker/cytnx-cpu.Dockerfile
+      args:
+        - USE_OMP=OFF # This overrides everything
+      target: builder
+    env_file:
+      - docker/build_config.env # The base defaults
+  dev:
+    image: cytnx:dev
+    build:
+      context: .
+      dockerfile: docker/cytnx-cpu.Dockerfile
+      args:
+        - USE_OMP=OFF # This overrides everything
+      target: runtime
+    env_file:
+      - docker/build_config.env # The base defaults

docker/build_config.env

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+CMAKE_INSTALL_PREFIX="/opt/conda"
+BUILD_PYTHON="ON"
+USE_ICPC=""
+USE_MKL=""
+USE_OMP=""
+USE_CUDA=""
+USE_HPTT=""
+HPTT_ENABLE_FINE_TUNE=""
+HPTT_ENABLE_AVX=""
+HPTT_ENABLE_ARM=""
+HPTT_ENABLE_IBM=""
+USE_CUTENSOR=""
+USE_CUQUANTUM=""
+RUN_TESTS=""
+RUN_BENCHMARKS=""
+USE_DEBUG=""
+BUILD_DOC=""
+DEV_MODE=""

docker/cytest-conda.Dockerfile

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+FROM ubuntu:latest
+WORKDIR /opt
+
+ARG PY_VER="3.9"
+
+# --- 1. System Dependencies & Download (Separate RUNs for caching)
+RUN apt-get update && apt-get install -y curl wget vim bash
+RUN curl -L -O "https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh"
+
+# --- 2. Conda Installation, Environment Setup, and Package Install (Crucially, one combined RUN)
+RUN bash Miniforge3-$(uname)-$(uname -m).sh -p /opt/conda -b && \
+    rm Miniforge3-$(uname)-$(uname -m).sh && \
+    \
+    # Initialize the shell for Conda (using the profile script)
+    . /opt/conda/etc/profile.d/conda.sh && \
+    \
+    # Create the environment
+    conda create -n cytnx python=${PY_VER} _openmp_mutex=*=*_llvm -y && \
+    \
+    # Activate and install (must be in the same RUN command)
+    conda activate cytnx && \
+    conda install -c kaihsinwu cytnx=1 -y && \
+    # Clean up Conda files to keep the image small
+    conda clean --all -f -y && \
+    conda install -c conda-forge gxx=14 make cmake -y
+
+# --- 3. Final Environment Configuration
+# Set the PATH to include the Conda environment binaries
+ENV PATH="/opt/conda/envs/cytnx/bin:/opt/conda/bin:$PATH"
+
+WORKDIR /work
+
+CMD ["/bin/bash"]

docker/cytnx-cpu.Dockerfile

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+### Generator Stage
+FROM python:3.12-slim AS generator
+WORKDIR /build
+
+# Use conda cytnx package or build from source
+ARG cytnx_conda="OFF"
+
+# Conda packages version config
+ARG cytnx_ver="1"
+ARG py_ver="3.12"
+ARG compilers_ver=""
+ARG make_ver=""
+ARG cmake_ver=""
+
+# Pass to environment
+ENV cytnx_conda=${cytnx_conda}
+ENV cy_ver=${cy_ver}
+ENV py_ver=${py_ver}
+ENV compilers_ver=${compilers_ver}
+ENV make_ver=${make_ver}
+ENV cmake_ver=${cmake_ver}
+
+# Set Cytnx compilation build config for build script
+COPY docker/build_config.env .
+RUN export $(cat build_config.env | xargs)
+
+COPY docker/generate_conda_deps.py docker/generate_build_cytnx.py .
+RUN python3 generate_conda_deps.py
+RUN python3 generate_build_cytnx.py
+
+
+### Build stage
+FROM continuumio/miniconda3:v25.11.1 AS builder
+WORKDIR /opt
+
+# Run conda dependency install script
+COPY --from=generator /build/install_conda_deps.sh /build/build_cytnx.sh .
+RUN bash install_conda_deps.sh && conda install -y -c conda-forge conda-pack
+
+# Copy cytnx source code
+# Dockerfile should be built from the root of the repo!!
+COPY . ./Cytnx
+
+# CMake configure, build and install Cytnx
+RUN bash build_cytnx.sh
+
+CMD ["/bin/bash"]
+
+# 2. Pack the environment into a standalone archive
+# RUN conda-pack -p /opt/conda -o /tmp/env.tar.gz && \
+#     mkdir /runtime && cd /runtime && tar -xzf /tmp/env.tar.gz && \
+#     rm /tmp/env.tar.gz
+
+
+### Runtime Stage
+# FROM debian:bookworm-slim AS runtime
+# WORKDIR /app
+#
+# # Install minimal system libraries (OpenMP, etc. required by C++ apps)
+# RUN apt-get update && apt-get install -y --no-install-recommends \
+#     libgomp1 \
+#     && rm -rf /var/lib/apt/lists/*
+#
+# # Copy the packed environment from the builder
+# COPY --from=builder /runtime /opt/venv
+#
+# # Set environment paths so Python and Cytnx are found
+# ENV PATH="/opt/venv/bin:$PATH"
+# ENV LD_LIBRARY_PATH="/opt/venv/lib:$LD_LIBRARY_PATH"
+#
+# # Test if it works
+# # RUN python3 -c "import cytnx; print('Cytnx version:', cytnx.__version__)"
+#
+# CMD [ "/bin/bash" ]

docker/generate_build_cytnx.py

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+import os
+
+def generate_build_cytnx():
+    # Handle CMake Build Flags
+    # This list maps the Docker ARG names to the desired Shell ENV names
+    flags = [
+        "CMAKE_INSTALL_PREFIX", "BUILD_PYTHON", "USE_ICPC", "USE_MKL", 
+        "USE_OMP", "USE_CUDA", "USE_HPTT", "USE_CUTENSOR", "USE_CUQUANTUM"
+    ]
+
+    with open("build_cytnx.sh", "w") as f:
+        f.write("#!/bin/bash\n")
+        for flag in flags:
+            # Hierarchy: Build Arg (env var) > Default Value ("OFF")
+            val = os.environ.get(flag, "")
+            if val:
+                f.write(f'export {flag}="{val}"\n')
+
+    # If install Cytnx from conda, skip CMake build
+    install_cytnx_conda = os.environ.get("cytnx_conda", "OFF")
+    if install_cytnx_conda == "ON":
+        print("cytnx_conda=ON, skipping CMake build of Cytnx.")
+        return
+
+    # CMake configure and build Cytnx
+    # Assuming source code mounted at ./Cytnx
+    with open("build_cytnx.sh", "a") as f:
+        f.write("\n")
+        f.write("cd Cytnx\n")
+        f.write("mkdir build\n")
+        f.write("cd build\n")
+        f.write("cmake .. \\\n")
+        for flag in flags:
+            val = os.environ.get(flag, "")
+            if val:
+                f.write(f'    -D{flag}="${{{flag}}}" \\\n')
+        # f.write("    -DCMAKE_BUILD_TYPE=Release\n")
+        # f.write("make -j$(nproc)\n")
+        f.write("make\n")
+        f.write("make install\n")
+
+    with open("build_cytnx.sh", "r") as f:
+        print(f.read())
+
+if __name__ == "__main__":
+    generate_build_cytnx()
+

docker/generate_conda_deps.py

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+import os
+
+def generate_conda_deps():
+    # Handle Conda Dependencies
+    # Pin to latest versions as of 2026-02-05
+    conda_deps = {
+        "python": os.environ.get("py_ver", "3.12"),
+        "compilers": os.environ.get("compilers_ver", ""),
+        "make": os.environ.get("make_ver", ""),
+        # "cmake": os.environ.get("cmake_ver", "3.26"),
+        "cmake": os.environ.get("cmake_ver", ""),
+        "numpy": os.environ.get("numpy_ver", ""), # Empty string means latest
+        "boost": os.environ.get("boost_ver", ""),
+        "libboost": os.environ.get("libboost_ver", ""),
+        "pybind11": os.environ.get("pybind11_ver", ""),
+        "openblas": os.environ.get("openblas_ver", ""),
+        "arpack": os.environ.get("arpack_ver", ""),
+    }
+
+    # Standard deps without specific version args in your Dockerfile
+    extra_deps = ["git", "beartype", "gtest", "benchmark"]
+
+    conda_cmd = ["conda", "install", "-y", "-c", "conda-forge"]
+    for pkg, ver in conda_deps.items():
+        conda_cmd.append(f"{pkg}={ver}" if ver else pkg)
+    conda_cmd.extend(extra_deps)
+
+    # Directly install conda cytnx package if cytnx_conda="ON"
+    install_cytnx_conda = os.environ.get("cytnx_conda", "OFF")
+    if install_cytnx_conda == "ON":
+        cytnx_ver = os.environ.get("cytnx_ver", "1.0.0")
+        conda_cmd = ["conda", "install", "-y", "-c", "kaihsinwu", f"cytnx={cytnx_ver}"]
+    elif install_cytnx_conda != "OFF":
+        raise ValueError(f"Invalid value for cytnx_conda: {install_cytnx_conda}")
+
+    with open("install_conda_deps.sh", "w") as f:
+        f.write("#!/bin/bash\n")
+        f.write(" ".join(conda_cmd) + "\n")
+
+if __name__ == "__main__":
+    generate_conda_deps()