new test script; updated container files

docker/Containerfile-base

@@ -1,8 +1,8 @@
 FROM ubuntu:24.04
 
-RUN mkdir -p /src
 WORKDIR /src
 
+RUN mkdir -p /src
 RUN apt-get -y clean && apt -y update && apt install -y apt-utils && apt -y upgrade
 
 RUN DEBIAN_FRONTEND=noninteractive \
@@ -11,7 +11,6 @@ RUN DEBIAN_FRONTEND=noninteractive \
     gfortran \
     wget \
     git \
-    pkg-config \
     libbz2-dev \ 
     libgsl-dev \ 
     libssl-dev \
@@ -25,7 +24,7 @@ RUN DEBIAN_FRONTEND=noninteractive \
     python3-pip \
     && apt-get clean && rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/*
 
-ARG mpich=4.1.1
+ARG mpich=3.4.3
 ARG mpich_prefix=mpich-$mpich
 
 ENV FFLAGS="-fallow-argument-mismatch" \
@@ -34,8 +33,8 @@ ENV FFLAGS="-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 $mpich_prefix \
-    && ./configure \
-    && make -j 4 \
+    && ./configure --with-device=ch4:ofi \
+    && make -j 16 \
     && make install \
     && make clean \
     && cd .. \
@@ -44,8 +43,11 @@ RUN wget --no-check-certificate -nv https://www.mpich.org/static/downloads/$mpic
 
 RUN /sbin/ldconfig
 
-SHELL ["/bin/bash", "-c"]
-ENTRYPOINT ["/bin/bash", "-c"]
-CMD ["/bin/bash"]
+ENV PIP_ROOT_USER_ACTION=ignore
+
+RUN ln -s "$(which python3)" /usr/bin/python
+
+RUN pip3 install --break-system-packages mpi4py \
+    && rm -Rf /root/.cache/pip
 
 LABEL Maintainer="John Moustakas [email protected]"

docker/Containerfile-test

@@ -2,34 +2,29 @@
 # podman-hpc build --tag desihub/fastspecfit-test --file ./Containerfile-test .
 # podman-hpc migrate desihub/fastspecfit-test
 # podman-hpc run --rm -it desihub/fastspecfit-test /bin/bash
-# srun --ntasks=2 podman-hpc run --rm --mpi --entrypoint= -it desihub/fastspecfit-test /usr/local/bin/test-mpi-fastspecfit --mp=4
+# srun --ntasks=2 podman-hpc run --rm --mpi -it desihub/fastspecfit-test /usr/local/bin/test-mpi-fastspecfit --mp=4
 
 FROM desihub/fastspecfit-base:1.0
 
 WORKDIR /src
 
-RUN ln -s "$(which python3)" /usr/bin/python
-
 ENV PIP_ROOT_USER_ACTION=ignore
 
 RUN for x in \
     wheel \
     setuptools \
     pytest \
-    numpy \
+    # numpy \
     numba \
-    mpi4py \
     ipython \
     ipykernel \
     ; do pip3 install --break-system-packages $x; done \
     && rm -Rf /root/.cache/pip
 
+COPY test-mpipool /usr/local/bin/test-mpipool
+RUN chmod +x /usr/local/bin/test-mpipool
+
 COPY test-mpi-fastspecfit /usr/local/bin/test-mpi-fastspecfit
 RUN chmod +x /usr/local/bin/test-mpi-fastspecfit
 
-# set prompt and default shell
-SHELL ["/bin/bash", "-c"]
-ENTRYPOINT ["/bin/bash", "-c"]
-CMD ["/bin/bash"]
-
 LABEL Maintainer="John Moustakas [email protected]"

docker/README.md

@@ -16,7 +16,18 @@ podman-hpc migrate desihub/fastspecfit-base:1.0
 podman-hpc push desihub/fastspecfit-base:1.0
 ```
 
-podman-hpc run --userns keep-id --rm --volume=/dvs_ro/cfs/cdirs --volume=/pscratch -it fastspecfit-base:1.0 /bin/bash
+Check the versions:
+```
+podman-hpc run --rm -it desihub/fastspecfit-base:1.0 mpirun --version
+podman-hpc run --rm -it desihub/fastspecfit-base:1.0 python -m mpi4py --version
+podman-hpc run --rm -it desihub/fastspecfit-base:1.0 python -m mpi4py --mpi-std-version
+podman-hpc run --rm -it desihub/fastspecfit-base:1.0 python -m mpi4py --mpi-lib-version
+```
+
+```
+srun --ntasks=4 podman-hpc run --rm -it --mpi desihub/fastspecfit-base:1.0 python -m mpi4py.bench helloworld
+```
+
 
 ###
 

docker/test-mpipool

@@ -0,0 +1,23 @@
+#!/usr/bin/env python
+
+from mpi4py.futures import MPIPoolExecutor
+import numpy as np
+
+def calculate_pi(n):
+    """Calculate Pi using Monte Carlo method."""
+    x = np.random.rand(n)
+    y = np.random.rand(n)
+    inside_circle = (x**2 + y**2) <= 1
+    return 4 * np.sum(inside_circle) / n
+
+if __name__ == "__main__":
+   mp = 16
+   n_points = 100000
+   with MPIPoolExecutor(mp) as P:
+      chunk_size = n_points // mp
+
+      results = P.map(calculate_pi, [chunk_size] * mp)
+      pi_approx = np.mean(list(results))
+
+      if P.is_master():
+          print(f"Approximation of pi: {pi_approx}")