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adding container build with lammps and mpich on rocky #56

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Aug 25, 2023
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27 changes: 27 additions & 0 deletions lammps-mpich-rocky/Dockerfile
Original file line number Diff line number Diff line change
@@ -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
6 changes: 6 additions & 0 deletions lammps-mpich-rocky/uptodate.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@
dockerbuild:
build_args:
tag:
key: tag
versions:
- "tag-8"