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FROM aiidalab/full-stack:2025.1025
USER root
RUN mkdir /opt/install
ENV PYTHONUSERBASE=/opt/install
ENV PATH="/opt/install/bin:$PATH"
ENV PYTHONPATH="${PYTHONPATH:-}:/opt/install"
RUN apt-get update -y && apt-get install -y cp2k libmpich-dev libopenmpi-dev build-essential && apt-get clean -y
#RUN pip install virtualenv
ENV deepmd_root=/opt/install/deepmd-kit
ENV deepmd_source_dir=/opt/install/deepmd-kit
ENV tensorflow_venv=/opt/install/tensorflow_venv
ENV deepmd_root=/opt/install/deepmd-kit
RUN cd /opt/install && git clone https://github.com/deepmodeling/deepmd-kit.git deepmd-kit
#RUN virtualenv -p python3 $tensorflow_venv
#RUN source $tensorflow_venv/bin/activate
RUN pip install --upgrade tensorflow
RUN cd $deepmd_source_dir && pip install .
RUN cd $deepmd_source_dir/source && mkdir build && cd build
RUN cd $deepmd_source_dir/source/build && pwd && pip install -U cmake && cmake -DUSE_TF_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=$deepmd_source_dir .. && make && make install
RUN cd $deepmd_source_dir/source/build && make lammps
RUN cd /opt/install && git clone https://github.com/lammps/lammps && cd lammps/src && cp -r $deepmd_source_dir/source/build/USER-DEEPMD . && make lib-pace args="-b" && make yes-molecule && make yes-reaxff && make yes-rigid && make yes-ml-pace && make yes-manybody && make lib-voronoi args="-b" && make yes-voronoi && make lib-plumed args="-b" CC=gcc CXX=g++ && make yes-plumed && make yes-kspace && make yes-extra-fix && make yes-user-deepmd && make serial
RUN deactivate
RUN cp /opt/install/lammps/src/lmp_serial /usr/bin/lmp_serial
RUN rm -rf /opt/install/lammps/
ENV JUPYTER_TERMINAL_IDLE_TIMEOUT=3600
ENV ASE_LAMMPSRUN_COMMAND="/usr/bin/lmp_serial"
RUN pip install nglview
RUN pip install mdtraj
RUN pip install skmatter
RUN cd /opt/install && git clone https://github.com/lab-cosmo/librascal.git && cd librascal && pip install .
RUN pip install scikit-learn optuna xgboost lightgbm sympy pandas
RUN pip install torch torchmetrics torchvision
RUN cd /opt/install && git clone https://github.com/aoterodelaroza/critic2.git
RUN cd /opt/install/critic2 && mkdir build && cd build && cmake .. && make
RUN pip install pymatgen scikit-image
RUN pip install spglib
RUN pip install pythtb
RUN pip install cp2k-spm-tools
#### hyperqueue
RUN mv /opt/install/critic2/build/src/critic2 /usr/local/bin/critic2
RUN chmod a+rx /usr/local/bin/critic2
RUN rm -rf /opt/install/critic2
####
# Copy from local computer to Docker
COPY before-notebook.d/* /usr/local/bin/before-notebook.d/
COPY configs /opt/configs
RUN chmod a+x /usr/local/bin/before-notebook.d/*
RUN chmod a+rx /opt/configs
RUN chmod a+rx /opt/configs/*
RUN chown -R ${NB_USER}:users /home/jovyan
ENV PYTHONUSERBASE=""
USER ${NB_USER}