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Update pySurfMod.dockerfile
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svchb authored Oct 12, 2023
1 parent 10d1bc9 commit 7991f1e
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3 changes: 2 additions & 1 deletion pySurfMod.dockerfile
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Expand Up @@ -107,7 +107,8 @@ RUN git clone https://github.com/precice/python-bindings/ && \
#RUN apt install -y sagemath sagemath-common sagemath-jupyter

RUN pip3 install Cython==0.29.36 tables==3.8.0
RUN pip3 install tensorflow phonopy==2.14.0 pyiron-atomistics==0.2.67 pyiron==0.4.7
RUN pip3 install tensorflow phonopy==2.14.0
RUN pip3 install pyiron-atomistics==0.2.67 pyiron==0.4.7
RUN pip3 install jupyterlab jupyterhub jupyterlab_widgets
#sphinxdft sqsgenerator #needed?
RUN pip3 install scikit-learn pymatgen keras
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