new Containerfile

docker/Containerfile

@@ -0,0 +1,103 @@
+FROM ubuntu:24.04
+
+RUN mkdir -p /src
+WORKDIR /src
+
+RUN apt-get -y clean && apt -y update && apt install -y apt-utils && apt -y upgrade && echo 1
+
+RUN DEBIAN_FRONTEND=noninteractive \
+    apt install -y --no-install-recommends \
+    build-essential \
+    gfortran \
+    wget \
+    git \
+    pkg-config \
+    libbz2-dev \ 
+    libgsl-dev \ 
+    libssl-dev \
+    libcfitsio-dev \
+    libcfitsio-bin \
+    # libhdf5 needed by h5py
+    libhdf5-dev \
+    # needed by mpich \
+    python3.12 \
+    python3.12-dev \
+    python3-pip \
+    # python3-mpi4py \
+    && apt-get clean && rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/*
+
+# python = python3
+RUN ln -s "$(which python3)" /usr/bin/python
+
+ARG mpich=4.1.1
+ARG mpich_prefix=mpich-$mpich
+
+ENV FFLAGS="-fallow-argument-mismatch" \
+    FCFLAGS="-fallow-argument-mismatch"
+
+RUN wget --no-check-certificate -nv https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz \
+    && tar xvzf $mpich_prefix.tar.gz \
+    && cd $mpich_prefix \
+    && ./configure \
+    && make -j 4 \
+    && make install \
+    && make clean \
+    && cd .. \
+    && rm -rf $mpich_prefix
+
+RUN /sbin/ldconfig
+
+RUN for x in \
+    wheel \
+    setuptools \
+    pytest \
+    numpy \
+    scipy \
+    astropy \
+    healpy \
+    fitsio \
+    numba \
+    intel-cmplr-lib-rt \
+    mpi4py \
+    seaborn \
+    matplotlib \
+    ipython \
+    ipykernel \
+    h5py \
+    ; do pip3 install --break-system-packages $x; done \
+    && rm -Rf /root/.cache/pip \
+    && echo 1
+
+ENV DESIUTIL_VERSION 3.4.3
+ENV DESIMODEL_VERSION 0.19.2
+ENV DESITARGET_VERSION 2.8.0
+ENV DESISPEC_VERSION 0.68.1
+ENV SPECLITE_VERSION v0.20
+ENV FASTSPECFIT_VERSION 3.1.0
+
+RUN pip3 install --break-system-packages git+https://github.com/desihub/desiutil.git@${DESIUTIL_VERSION}#egg=desiutil
+RUN pip3 install --break-system-packages git+https://github.com/desihub/desimodel.git@${DESIMODEL_VERSION}#egg=desimodel
+RUN pip3 install --break-system-packages git+https://github.com/desihub/desitarget.git@${DESITARGET_VERSION}#egg=desitarget
+RUN pip3 install --break-system-packages git+https://github.com/desihub/desispec.git@${DESISPEC_VERSION}#egg=desispec
+RUN pip3 install --break-system-packages git+https://github.com/desihub/speclite.git@${SPECLITE_VERSION}#egg=speclite
+RUN pip3 install --break-system-packages git+https://github.com/desihub/fastspecfit.git@${FASTSPECFIT_VERSION}#egg=fastspecfit && echo 1
+
+RUN mkdir /homedir && chmod 777 /homedir
+ENV HOME /homedir
+
+#ENV NUMBA_CACHE_DIR=/homedir/numba_cache
+#RUN chmod 777 /homedir/numba_cache
+
+# set prompt and default shell
+SHELL ["/bin/bash", "-c"]
+ENTRYPOINT ["/bin/bash", "-c"]
+CMD ["/bin/bash"]
+
+#RUN echo "export PS1='[container] \\u@\\h:\\w$ '" >> $HOME/.bashrc \
+#  # Create config files in $HOME
+#  && python -c "import astropy" \
+#  && python -c "import matplotlib.font_manager as fm; f = fm.FontManager()" \
+#  && ipython -c "print('hello')" \
+#  && echo 1
+
+LABEL Maintainer="John Moustakas [email protected]"

docker/README.md

@@ -1,6 +1,30 @@
 Build a Docker container for fastspecfit.
 =========================================
 
+Using podman-hpc at NERSC
+-------------------------
+
+podman-hpc pull ubuntu:22.04
+
+First, build the container:
+```
+podman-hpc build -t desihub/fastspecfit:latest .
+```
+
+podman-hpc migrate desihub/fastspecfit:latest
+
+
+podman-hpc login docker.io
+podman-hpc push docker.io/desihub/fastspecfit:latest
+podman-hpc pull docker.io/desihub/fastspecfit:latest
+
+podman-hpc run --rm -it localhost/desihub/fastspecfit:latest /bin/bash
+
+
+
+Legacy Instructions
+-------------------
+
 Build a cross-platform docker container as documented [here](https://www.docker.com/blog/faster-multi-platform-builds-dockerfile-cross-compilation-guide), [here](https://blog.jaimyn.dev/how-to-build-multi-architecture-docker-images-on-an-m1-mac/), and [here](https://docs.nersc.gov/development/shifter/how-to-use/).
 
 The very first time, create a builder instance with