updated podman instructions and readme

docker/Containerfile

@@ -3,7 +3,7 @@ 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 apt-get -y clean && apt -y update && apt install -y apt-utils && apt -y upgrade
 
 RUN DEBIAN_FRONTEND=noninteractive \
     apt install -y --no-install-recommends \
@@ -23,11 +23,10 @@ RUN DEBIAN_FRONTEND=noninteractive \
     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 "$(which python3)" /usr/bin/python
+# RUN ln -s "$(which python3)" /usr/bin/python
 
 ARG mpich=4.1.1
 ARG mpich_prefix=mpich-$mpich
@@ -43,10 +42,13 @@ RUN wget --no-check-certificate -nv https://www.mpich.org/static/downloads/$mpic
     && make install \
     && make clean \
     && cd .. \
-    && rm -rf $mpich_prefix
+    && rm -rf $mpich_prefix \
+    && rm -f $mpich_prefix.tar.gz
 
 RUN /sbin/ldconfig
 
+ENV PIP_ROOT_USER_ACTION=ignore
+
 RUN for x in \
     wheel \
     setuptools \
@@ -65,23 +67,22 @@ RUN for x in \
     ipykernel \
     h5py \
     ; do pip3 install --break-system-packages $x; done \
-    && rm -Rf /root/.cache/pip \
-    && echo 1
+    && rm -Rf /root/.cache/pip
 
 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
+ENV FASTSPECFIT_VERSION mpi-and-logging
+#ENV FASTSPECFIT_VERSION 3.1.1
 
 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 pip3 install --break-system-packages git+https://github.com/desihub/fastspecfit.git#egg=fastspecfit && echo 1
+RUN pip3 install --break-system-packages git+https://github.com/desihub/fastspecfit.git@${FASTSPECFIT_VERSION}#egg=fastspecfit
 
 RUN mkdir /homedir && chmod 777 /homedir
 ENV HOME /homedir
@@ -94,11 +95,4 @@ 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

@@ -4,23 +4,36 @@ 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 .
+time podman-hpc build --tag fastspecfit:3.1.1 --file ./Containerfile ./
+```
+then 'migrate' the image so it can be used for jobs:
+```
+podman-hpc migrate fastspecfit:3.1.1
 ```
 
-podman-hpc migrate desihub/fastspecfit:latest
+List the available images:
+```
+podman-hpc images
+```
 
 
+```
 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
+podman-hpc push fastspecfit:3.1.1
+podman-hpc pull desihub/fastspecfit:3.1.1
+```
 
+Enter the container:
+```
+podman-hpc run --rm -it fastspecfit:3.1.1 /bin/bash
+```
 
+To delete a container:
+```
+podman-hpc rmi desihub/fastspecfit:3.1.1
+```
 
 Legacy Instructions
 -------------------
@@ -41,7 +54,7 @@ Then, subsequently, to create a new (or the latest) version or tag, do:
 export DOCKER_BUILDKIT=0
 export COMPOSE_DOCKER_CLI_BUILD=0
 
-docker buildx build --platform linux/amd64,linux/arm64/v8 --push -t desihub/fastspecfit:3.1.2 .
+docker buildx build --platform linux/amd64,linux/arm64/v8 --push -t desihub/fastspecfit:3.1.1 .
 docker buildx build --platform linux/amd64,linux/arm64/v8 --push -t desihub/fastspecfit:latest .
 ```
 
@@ -52,8 +65,8 @@ docker run -it desihub/fastspecfit:latest
 ```
 or
 ```
-docker pull desihub/fastspecfit:3.1.2
-docker run -it desihub/fastspecfit:3.1.2
+docker pull desihub/fastspecfit:3.1.1
+docker run -it desihub/fastspecfit:3.1.1
 ```
 
 Or at NERSC: