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|
# Base image
FROM python:3.9
# 1. Base packages
# 2. Packages for testing
# 3. Packages needed for icet
# 4. Packages for setting up documentation
RUN \
apt-get update -qy && \
apt-get upgrade -qy && \
apt-get install -qy \
doxygen \
graphviz \
pandoc \
zip
# Packages for testing
# Packages needed for icet
# Packages for building documentation
RUN \
pip3 install --upgrade \
pip \
&& \
pip3 install --upgrade \
coverage \
flake8 \
flake8-quotes \
mypy \
pytest \
twine \
xdoctest \
&& \
pip3 install --upgrade \
ase \
MDAnalysis \
mip \
numba \
numpy \
pandas \
scikit-learn \
scipy \
spglib \
&& \
pip3 install --upgrade \
breathe \
cloud_sptheme \
IPython \
sphinx==5.3.0 \
sphinx-rtd-theme \
sphinx_sitemap \
sphinxcontrib-bibtex \
sphinx-autodoc-typehints \
nbsphinx \
&& \
pip3 install --upgrade \
jinja2==3.0.3
|
