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Update Dockerfile #652

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Jul 4, 2024
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Update Dockerfile #652

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12 changes: 5 additions & 7 deletions docker/Dockerfile
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Base Python (debian) image
FROM python:3.11
FROM python:3.12
LABEL maintainer="Gabor Csanyi <gc121@cam.ac.uk>"

# make /bin/sh symlink to bash instead of dash:
Expand Down Expand Up @@ -93,16 +93,14 @@ RUN pip install --upgrade pip \
spglib \
rdkit-pypi \
nglview \
RISE \
pandas \
phonopy \
torch \
torchani \
gpaw \
&& jupyter nbextension enable --py --sys-prefix widgetsnbextension \
&& jupyter nbextension enable --py --sys-prefix nglview \
&& jupyter-nbextension install rise --py --sys-prefix \
&& jupyter-nbextension enable rise --py --sys-prefix
ipywidgets \
jupyterlab_widgets \
jupyterlab_rise

# get latest version of ASE
RUN pip install git+https://gitlab.com/ase/ase
Expand Down Expand Up @@ -312,5 +310,5 @@ ENV SHELL /bin/bash
# Launch in the home directory of the user
ADD files/demo.ipynb .

CMD bash -c exit && jupyter notebook --ip=$(hostname -i) --port=8899 --allow-root
CMD bash -c exit && jupyter lab --ip=$(hostname -i) --port=8899 --allow-root
EXPOSE 8899
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