Dockerfile_llvm

# Use gmao/llvm-flang as base image
FROM gmao/llvm-flang

# Set environment variables
ENV DEBIAN_FRONTEND=noninteractive

# Install necessary packages
RUN apt-get update && apt-get install -y \
    wget \
    bzip2 \
    ca-certificates \
    curl \
    git \
    nano \
    vim \
    && apt-get clean \
    && rm -rf /var/lib/apt/lists/*

# Set up working directory
WORKDIR /app

# Install Anaconda
RUN wget https://repo.anaconda.com/archive/Anaconda3-2024.10-1-Linux-x86_64.sh -O /tmp/anaconda.sh \
    && bash /tmp/anaconda.sh -b -p /opt/anaconda \
    && rm /tmp/anaconda.sh

# Add Anaconda to PATH
ENV PATH="/opt/anaconda/bin:${PATH}"

# Initialize conda for bash shell
RUN echo ". /opt/anaconda/etc/profile.d/conda.sh" >> ~/.bash_profile
RUN echo ". /opt/anaconda/etc/profile.d/conda.sh" >> ~/.bashrc

# Copy environment.yaml file
COPY environment.yaml .

# Create conda environment from the yaml file
# this installs fpm and intel compiler
RUN conda env create -f environment.yaml
RUN echo "conda activate band" >> ~/.bash_profile
RUN echo "conda activate band" >> ~/.bashrc

# Source - https://stackoverflow.com/a/39777387
# Posted by Ahmad Abdelghany, modified by community. See post 'Timeline' for change history
# Retrieved 2025-11-09, License - CC BY-SA 4.0
# this command, together with putting conda activation in .bash_profile, means we have
# enabled the conda environment for every command
SHELL ["/bin/bash", "--login", "-c"] 

# Copy the fortran code over
# first we build the expected directory structure
# and then we copy files
RUN mkdir /app/src
RUN mkdir /app/test

COPY src /app/src/
COPY test /app/test
COPY fpm.toml /app/

# also copy over the python functions for testing
RUN mkdir /app/python
COPY python /app/python/

# Link the LLVM OpenMP runtime into everything fpm builds here (including
# interactive fpm invocations inside the container).  The flang-compiled
# shared library references __kmpc_* symbols, and without -fopenmp at link
# time the Python ctypes load of libband_distribution.so fails.
ENV FPM_LDFLAGS="-fopenmp"

# Now compile the fortran code.
# The compiler is invoked as `flang`: the flang-new name was dropped in
# LLVM 20.  -fdo-concurrent-to-openmp=host parallelizes the do concurrent
# loops via the OpenMP runtime; without it they compile to serial loops.
# LD_LIBRARY_PATH is cleared for the compile: the Intel packages in the
# conda env put their own (stripped) libLLVM on the path at activation,
# which breaks the system flang with a symbol lookup error.
RUN LD_LIBRARY_PATH="" fpm test --compiler flang --profile release --flag "-O3 -fopenmp -fdo-concurrent-to-openmp=host" \
    && LD_LIBRARY_PATH="" fpm install --prefix=. --compiler flang --profile release --flag "-O3 -fopenmp -fdo-concurrent-to-openmp=host"

# Needed to find the appropriate .so files from within python
ENV LD_LIBRARY_PATH=/app/lib:$LD_LIBRARY_PATH