adding container build with lammps and mpich on rocky (#56)

Signed-off-by: vsoch <[email protected]>
Co-authored-by: vsoch <[email protected]>

lammps-mpich-rocky/Dockerfile

@@ -0,0 +1,27 @@
+ARG tag="tag-8"
+FROM ghcr.io/rse-ops/spack-mpich:${tag}
+
+USER root
+WORKDIR /opt/
+RUN yum update -y && \
+    yum install -y fftw3-devel fftw3
+
+# install laamps alongside spack
+RUN cd /opt/spack-environment && \
+    . spack/share/spack/setup-env.sh && \
+    git clone --depth 1 --branch stable_29Sep2021_update2 https://github.com/lammps/lammps.git /opt/lammps && \
+    cd /opt/lammps && \
+    mkdir build && \
+    cd build && \
+    . /etc/profile && \ 
+    cmake ../cmake -DCMAKE_INSTALL_PREFIX:PATH=/usr -DPKG_REAXFF=yes -DBUILD_MPI=yes -DPKG_OPT=yes -DFFT=FFTW3 -DCMAKE_PREFIX_PATH=/opt/view/lib -DCMAKE_PREFIX_PATH=/usr/lib/x86_64-linux-gnu && \
+    make && \
+    make install
+
+# ensure lmp executable is on path for flux user
+# And anyone can interact with lammps examples
+RUN mkdir -p /home/flux && \
+    mv /opt/lammps/examples /home/flux/examples && \
+    chown -R flux /home/flux/examples
+
+WORKDIR /home/flux/examples/reaxff/HNS

lammps-mpich-rocky/uptodate.yaml

@@ -0,0 +1,6 @@
+dockerbuild:
+  build_args:
+    tag:
+      key: tag
+      versions:
+       - "tag-8"