Dockerfile.build_env

#########################################################################
# Create a docker base image for building VASP using NVCC / PGI compilers
# For multilayer compilation / debug only. Do not use it for production.
# If you wish to change the hpcsdk version and cuda lib version, 
# provide them via docker build commandline options
# 
# Additional components
# - compiled BEEF-vdW library at /opt/libbeef for binding
#########################################################################

ARG HPCSDK_VERSION=21.2
ARG CUDA_LIB_VERSION=11.2
ARG UBUNTU_VERSION=20.04
ARG LIBBEEF=/opt/libbeef



# Use many-target cuda to avoid issue with openacc
FROM nvcr.io/nvidia/nvhpc:${HPCSDK_VERSION}-devel-cuda_multi-ubuntu${UBUNTU_VERSION}
ARG LIBBEEF

RUN rm /bin/sh && ln -s /bin/bash /bin/sh

# Minimal builder requirements
ARG DEBIAN_FRONTEND=noninteractive
RUN apt-get update -y && \
	apt-get install -y --no-install-recommends \
	make \
	intel-mkl-full \
	makedepf90 \
	libfftw3-3 \
	libfftw3-dev \
	ca-certificates \
	rsync \
	unzip \
	zip \
	wget \
    git \
    python3 \
    python3-pip &&\
    rm -rf /var/lib/apt/lists/*


### libbeef only for linking purpose
WORKDIR /opt
RUN echo ${LIBBEEF} &&\
	wget https://github.com/vossjo/libbeef/archive/master.zip &&\
	unzip master.zip &&\
	mkdir libbeef &&\
	cd libbeef-master &&\
	./configure --prefix=${LIBBEEF} &&\
	make -j4 &&\
	make install &&\
	rm -rf /opt/libbeef-master /opt/master.zip


WORKDIR /opt
RUN mkdir -p ./bin ./vasp-build &&\
	git clone https://github.com/MestreLion/git-tools.git &&\
	cp git-tools/git* bin/ &&\
	rm -rf git-tools

COPY ./compile_vasp.sh /opt/vasp-build/
COPY ./makefile_examples /opt/vasp-build/

    
RUN ln -s /opt/vasp-build/compile_vasp.sh /opt/bin/ && ls -al /opt/bin && chmod 755 /opt/bin/compile_vasp.sh
ENV PATH=/opt/bin:$PATH