Dockerfile

# Vasp with GNU, openmpi.
# Loosely based on https://github.com/oweidner/docker.openmpi/blob/master/Dockerfile
#FROM ubuntu:18.04
FROM ubuntu:22.04

# Discourage apt from trying to talk to you
ENV DEBIAN_FRONTEND=noninteractive

RUN apt-get update -y && \
    apt-get install -y --no-install-recommends gosu apt-utils make rsync patch && \
    apt-get install -y --no-install-recommends g++ gfortran\
                       libopenblas-dev \
                       openssh-server \
                       libopenmpi-dev openmpi-common openmpi-bin \
                       libfftw3-dev

### Build Vasp ###
#COPY vasp.5.4.4.tar.gz /opt/
COPY vasp.6.4.2.tgz /opt/
WORKDIR /opt
RUN tar -xf vasp.6.4.2.tgz
WORKDIR vasp.6.4.2
COPY makefile.include ./

#COPY patch.5.4.4.16052018 /opt/vasp.5.4.4/
#RUN patch -p0 < patch.5.4.4.16052018

RUN sed -i 's;#include <sys/sem.h>;#include <sys/sem.h>\n#define SHM_NORESERVE 010000;' src/lib/getshmem.c

RUN make all

# Mess around setting up mount points
# DON'T FORGET TO MOUNT THIS WITH :Z IF USING SELINUX
VOLUME ["/rundir"]

COPY entrypoint.sh /usr/local/bin/entrypoint.sh
WORKDIR "/rundir"
#ENTRYPOINT ["sh", "/usr/local/bin/entrypoint.sh"]
ENTRYPOINT ["bash"]
#CMD ["mpirun", "-np 4", "--mca", "btl_vader_single_copy_mechanism", "none", "/opt/vasp.6.4.2/bin/vasp_std"]