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FROM condaforge/miniforge3
# noninteractive to try and fix tzdata issue
RUN mkdir /cpptraj && \
mkdir /.conda /.local && \
apt-get update && \
apt-get upgrade -y && \
DEBIAN_FRONTEND="noninteractive" apt-get install -y gfortran gcc g++ bzip2 libfftw3-dev automake make libbz2-dev \
mpich libmpich-dev zlib1g-dev netcdf-bin libnetcdf-dev \
liblapack-dev libarpack2-dev
# Make it so Jenkins UIDs can install python packages to miniconda
RUN chmod -R a+w /opt/conda && \
chmod -R a+w /.conda && \
chmod -R a+w /.local
COPY . /cpptraj
ENV CPPTRAJHOME "/cpptraj"
RUN cd /cpptraj && \
./configure -openmp -shared gnu && \
make -j4 libcpptraj
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