From fb643d5ea3e556179c34c804d5ae1f6a2c1479ab Mon Sep 17 00:00:00 2001
From: vsoch <vsoch@users.noreply.github.com>
Date: Fri, 25 Aug 2023 15:18:40 -0600
Subject: [PATCH] adding container build with lammps and mpich on rocky

Signed-off-by: vsoch <vsoch@users.noreply.github.com>
---
 lammps-mpich-rocky/Dockerfile    | 27 +++++++++++++++++++++++++++
 lammps-mpich-rocky/uptodate.yaml |  6 ++++++
 2 files changed, 33 insertions(+)
 create mode 100644 lammps-mpich-rocky/Dockerfile
 create mode 100644 lammps-mpich-rocky/uptodate.yaml

diff --git a/lammps-mpich-rocky/Dockerfile b/lammps-mpich-rocky/Dockerfile
new file mode 100644
index 0000000..599c854
--- /dev/null
+++ b/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
diff --git a/lammps-mpich-rocky/uptodate.yaml b/lammps-mpich-rocky/uptodate.yaml
new file mode 100644
index 0000000..94588c9
--- /dev/null
+++ b/lammps-mpich-rocky/uptodate.yaml
@@ -0,0 +1,6 @@
+dockerbuild:
+  build_args:
+    tag:
+      key: tag
+      versions:
+       - "tag-8"