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Dockerfile

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    • Dockerfile 2.19 KiB 
    # recipe to create the nomad-remote-tools-hub ewr_abinit_em_webtop container via a dockerfile
FROM gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-remote-tools-hub/webtop:v0.0.1

# for testing the container locally without running in oauth errors
# FROM ghcr.io/linuxserver/webtop:amd64-ubuntu-openbox-version-e1079163
# FROM ghcr.io/linuxserver/webtop:amd64-ubuntu-xfce-version-c603dc47
# start of borrowed from gitlabmpcdf customized webtop
# ENV CUSTOM_PORT=8888
# ENV PUID=1000
# ENV PGID=1000
# ports and volumes
# EXPOSE 8888
# VOLUME /config
# end of borrowed from north webtop

USER root

# ### set the environment already, knowing where miniconda will be installed
ENV PATH=/usr/local/miniconda3/bin:$PATH

RUN mkdir -p /home \
  && mkdir -p /home/vesta \
  && mkdir -p /home/gpaw \
  && mkdir -p /home/abtem

COPY Cheatsheet.ipynb FAIRmat_S.png /home/
COPY 02-exec-cmd /config/custom-cont-init.d/02-exec-cmd

# install operating system dependencies
RUN apt update \
  && apt-get install -y \
  git=1:2.25.1-1ubuntu3.11 cmake=3.16.3-1ubuntu1.20.04.1 \
  unzip=6.0-25ubuntu1 wget=1.20.3-1ubuntu2 libgtk-3-dev=3.24.20-0ubuntu1.1 \
  build-essential=12.8ubuntu1.1\
  libglu1-mesa-dev=9.0.1-1build1 libblas-dev=3.9.0-1build1 \
  liblapack-dev=3.9.0-1build1 libxc-dev=4.3.4-1build1 \
  && wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh \
  && chmod +x Miniconda3-latest-Linux-x86_64.sh \
  && bash ./Miniconda3-latest-Linux-x86_64.sh -b -p /usr/local/miniconda3 \
  && rm -f Miniconda3-latest-Linux-x86_64.sh \
  && cd /home \
  && conda config --add channels conda-forge \
  && conda config --set channel_priority strict \
  && conda install python=3.10.6 ipykernel=6.16.0 jupyterlab=3.4.7 nodejs=18.9.0 \
  && pip install jupyterlab_h5web[full]==6.0.1 \
  && pip install gpaw \
  && pip install abtem \
  && conda clean -afy \
  && chown -R ${PUID}:${PGID} /usr/local/miniconda3 \
  && cd /home/vesta \
  && wget https://jp-minerals.org/vesta/archives/3.5.7/VESTA-gtk3.tar.bz2 \
  && tar -xvf VESTA-gtk3.tar.bz2 \
  && rm -f VESTA-gtk3.tar.bz2 \
  && chown -R ${PUID}:${PGID} /home

WORKDIR /home

# how to call this container for development purposes for example
# docker run -p 3000:8888 ewr-abinit-em-webtop