Commit 38937ce7 authored by Luigi Sbailo's avatar Luigi Sbailo
Browse files

Install new tutorials and sisso in docker

parent cefaac6d
Pipeline #109572 failed with stage
in 17 minutes and 7 seconds
......@@ -47,6 +47,7 @@ USER $NB_UID
# Add any additional packages you want available for use in a Python 3 notebook
# to the first line here (e.g., nglview, jupyter_contrib_nbextensions, etc.)
# https://github.com/ipython-contrib/jupyter_contrib_nbextensions
RUN conda install --quiet --yes \
'pytorch::pytorch-cpu==1.1.0' \
'pytorch::torchvision-cpu==0.3.0' \
......@@ -59,16 +60,30 @@ RUN conda install --quiet --yes \
'pytest' \
'mpi4py' \
'orjson' \
'hdbscan' \
&& conda install -c plotly plotly-orca \
&& conda install -c conda-forge umap-learn \
&& conda clean -tipsy \
&& jupyter nbextensions_configurator enable --user \
&& jupyter nbextension install nglview --py --sys-prefix \
&& jupyter nbextension enable nglview --py --sys-prefix \
&& jupyter nbextension enable execute_time/ExecuteTime \
&& jupyter nbextension enable init_cell/main \
&& jupyter nbextension enable collapsible_headings/main \
&& fix-permissions $CONDA_DIR \
&& fix-permissions /home/$NB_USER \
&& conda install -c plotly plotly-orca \
&& conda install -c conda-forge umap-learn
&& fix-permissions /home/$NB_USER
# ================================================================================
# SISSO++
# ================================================================================
WORKDIR /opt/cpp_sisso
COPY 3rdparty/cpp_sisso .
WORKDIR /opt/cpp_sisso/build
USER root
RUN cmake -C ../cmake/toolchains/gnu_py.cmake -DEXTERNAL_BOOST=OFF ../ \
&& make install
# ================================================================================
......@@ -78,14 +93,9 @@ RUN conda install --quiet --yes \
WORKDIR /opt/tutorials
COPY tutorials/ .
RUN pip install ./analytics-convolutional-nn \
&& pip install 'git+https://github.com/raghakot/keras-vis.git'
RUN pip install ./analytics-exploratory-analysis
RUN pip install ./analytics-nn-regression
RUN pip install ./analytics-query-nomad-archive
RUN pip install nomad-lab
RUN pip install ./analytics-compressed-sensing
RUN pip install ./analytics-tetradymite-PRM2020
RUN pip install ./analytics-descriptor-role
USER root
......
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