cpu file, needs testing

docker/Dockerfile-cpu

@@ -23,19 +23,105 @@ RUN apt-get install -y dpkg-dev cmake g++ gcc binutils libx11-dev libxpm-dev lib
 #RUN python3 --version && python3 -m ensurepip
 RUN python3 -m pip install --upgrade pip
 
-RUN python3 -m pip install pandas numpy matplotlib MarkupSafe wandb uproot setuptools
-RUN python3 -m pip install --no-cache-dir torch torchvision torchaudio 
+RUN python3 -m pip install pandas numpy matplotlib MarkupSafe wandb uproot setuptools awkward-pandas plotly
+RUN python3 -m pip install --no-cache-dir torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu118
+RUN python3 -m pip install torch_geometric
+RUN python3 -m pip install torch-cluster -f https://data.pyg.org/whl/torch-2.1.0+cu118.html
 
-# # # # NO GEANT
+# # # # GEANT
+RUN apt-get -y install libxmu-dev \
+        libgl1-mesa-dev \
+        libxerces-c-dev \
+        libexpat1 \
+        libx11-dev \
+        libglu1-mesa-dev \
+        freeglut3-dev \
+        mesa-common-dev \
+        imagemagick \
+        gv  wget autotools-dev libicu-dev libbz2-dev
 
 
+
+## DAWN FOR VIS
+
+RUN mkdir dawn-source \
+    && wget -q -O - http://geant4.kek.jp/~tanaka/src/dawn_3_91a.tgz | tar xzf - -C "dawn-source" \
+    && export DAWN_PS_PREVIEWER=NONE && cd dawn-source/dawn_3_91a \
+    && make clean && make guiclean && make && make install \
+    && cd - && rm -rf "dawn-source"
+
+## main package
+
+RUN cd && wget -q https://gitlab.cern.ch/geant4/geant4/-/archive/v11.1.2/geant4-v11.1.2.tar.gz && \
+    tar -xzf geant4-v11.1.2.tar.gz -C /tmp && \    
+    mkdir /tmp/geant4-v11.1.2-build && \
+    cd /tmp/geant4-v11.1.2-build && \
+    cmake -DCMAKE_INSTALL_PREFIX=/opt/geant4-v11.1.2 -DCMAKE_RULE_MESSAGES=OFF -DGEANT4_INSTALL_DATA=ON \
+    -DGEANT4_USE_GDML=ON -DGEANT4_USE_OPENGL_X11=ON \
+             -DGEANT4_BUILD_MULTITHREADED=ON \
+             -DGEANT4_BUILD_TLS_MODEL=global-dynamic \
+    -DGEANT4_USE_RAYTRACER_X11=ON /tmp/geant4-v11.1.2 >/dev/null && \
+    make -j4 >/dev/null && \
+    make install >/dev/null
+
+RUN rm -rf /tmp/geant4-v11.1.2 && \
+    rm -rf /tmp/geant4-v11.1.2-build
+
+
+RUN python3 -m pip install geant4-pybind
+
+ENV LD_LIBRARY_PATH="/opt/geant4-v11.1.2/lib:${LD_LIBRARY_PATH}"
+
 RUN apt-get install -y git
 
 RUN python3 -m pip install ipython
 RUN apt-get install -y tk # for dawn
 
 # add jupyter packages for UC2 on top so they don't need to be installed every time
-RUN python3 -m pip install jupyterlab jupyterhub==3.1.1 batchspawner
+RUN python3 -m pip install jupyterlab jupyterhub==4.1.5 batchspawner
 RUN ln -s /usr/bin/python3 /usr/bin/python
 
-# no calo sim package
+
+RUN python3 -m pip install torch-scatter -f https://data.pyg.org/whl/torch-2.1.0+cu118.html
+
+#finally the package; use the commit hash to check out the correct version and only get them here, such that the rest can be cached
+ARG BUILD_DATE
+LABEL org.label-schema.build-date=$BUILD_DATE
+ARG COMMIT
+ARG USER
+
+# copy minicalosim and checkout the correct commit
+ADD minicalosim /root/minicalosim
+
+RUN cd  /root/minicalosim && git checkout $COMMIT && \
+    mkdir -p build && cd build && rm -rf * && cmake ../ && make -j4 &&\  
+    cp minicalo* ../bind/G4Calo.py /usr/local/lib/python3.8/dist-packages/
+
+
+
+RUN cp /root/minicalosim/docker/start-notebook.py /usr/local/bin/
+RUN cp /root/minicalosim/docker/start-notebook.sh /usr/local/bin/
+RUN cp /root/minicalosim/docker/start-singleuser.py /usr/local/bin/
+RUN cp /root/minicalosim/docker/start-singleuser.sh /usr/local/bin/
+RUN cp /root/minicalosim/docker/fix-permissions /usr/local/bin/
+RUN cp /root/minicalosim/docker/check_cuda_torch.py /usr/local/bin/
+
+ARG NB_USER="jovyan"
+ARG NB_UID="1000"
+ARG NB_GID="100"
+
+USER root
+
+#RUN groupadd -g ${NB_GID} ${NB_USER} && \
+RUN    useradd -m -s /bin/bash -N -u ${NB_UID} -g ${NB_GID} ${NB_USER}
+
+RUN mkdir /etc/jupyter
+RUN fix-permissions /etc/jupyter/
+
+
+# clean up
+RUN rm -rf /root/minicalosim
+
+USER ${NB_UID}
+CMD ["start-notebook.sh"]
+