Dockerfile.lammps

FROM ubuntu:jammy
ENV DEBIAN_FRONTEND=noninteractive
RUN apt-get update && \
    apt-get install -y fftw3-dev fftw3 pdsh libfabric-dev libfabric1 \
        dnsutils telnet strace cmake git g++ \
        mpich wget curl unzip
RUN curl -L https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-Linux-x86_64.sh > mambaforge.sh && \
    bash mambaforge.sh -b -p /opt/conda && \
    export PATH=/opt/conda/bin:$PATH && \
    mamba install scikit-learn && \
    mamba install IPython && \
    pip install riverapi && \
    pip install river
ENV PATH=/opt/conda/bin:$PATH

# Now install lammps
WORKDIR /opt/
RUN 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=/usr/lib/mpich -DCMAKE_PREFIX_PATH=/usr/lib/x86_64-linux-gnu && \
    make && \
    make install
    
WORKDIR /code
COPY ./scripts /code
WORKDIR /opt/lammps/examples/reaxff/HNS