Commit 59d41878 authored by Luigi Sbailo's avatar Luigi Sbailo
Browse files

Fix dockerfile

parent c94f7cca
Pipeline #90443 passed with stage
in 15 minutes and 59 seconds
......@@ -70,90 +70,6 @@ RUN conda install --quiet --yes \
&& conda install -c plotly plotly-orca \
&& conda install -c conda-forge umap-learn
# Special dependecies:
# - grain-boundaries: asap3
# - qmmlpack: dscribe pytest
# fixing pip installation issue of nomad-lab dependency: orjson
# ================================================================================
# QMMLPACK
# ================================================================================
# for the test TMPDIR has to be defined
ENV TMPDIR "/tmp/"
WORKDIR /opt/qmmlpack
COPY 3rdparty/qmmlpack .
USER root
RUN ./make --debug --verbose cpp --include-path /usr/include/gsl/ --library-path /usr/lib/
RUN ./make --debug --verbose python --include-path /usr/include/gsl/ --library-path /usr/lib/
RUN chown -R $NB_USER:$NB_GID $PWD
USER $NB_USER
#RUN make -v install
ENV PYTHONPATH "/opt/qmmlpack/python":$PYTHONPATH
# The CML_PLUGINS environment variable tells cmlkit to register the cscribe plugin, which provides the dscribe interface.
ENV CML_PLUGINS "cscribe"
ENV CML_DATASET_PATH $HOME/tutorials/data/cmlkit/
# Dependecies:
# - ase: many
# - nglview: many
# - asap3: grain-boundaries
# ================================================================================
# QUIP + GAP + quippy
# ================================================================================
# All the QUIPs go here; added to path in the end.
WORKDIR /opt/quip
# QUIP for general use is the OpenMP version.
ENV QUIP_ARCH linux_x86_64_gfortran_openmp
ENV QUIP_INSTALLDIR /opt/quip/bin
COPY 3rdparty/quip .
COPY 3rdparty/gap src/GAP
COPY files/Makefile.inc build/$QUIP_ARCH/
COPY files/GIT_VERSION .
COPY files/GAP_VERSION src/GAP/
USER root
RUN chown -R $NB_USER:$NB_GID $PWD
USER $NB_USER
# Installs with no suffix, e.g. quip
RUN make \
&& make install
# Installs quippy
RUN pip install src/f90wrap \
&& make install-quippy
# Make quippy executable available from terminal
ENV PATH /opt/quip/bin:$PATH
# below temporary install of pysisso - to be removed for the c++ version
COPY 3rdparty/pysisso .
RUN pip install .
# ================================================================================
# 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
# ================================================================================
# Install all of the package dependencies of the tutorials
......@@ -162,9 +78,10 @@ RUN cmake -C ../cmake/toolchains/gnu_py.cmake -DEXTERNAL_BOOST=OFF ../ \
WORKDIR /opt/tutorials
COPY tutorials/ .
RUN pip install ./analytics-compressed-sensing
RUN pip install ./analytics-decision-tree
RUN pip install ./analytics-krr4mat
RUN pip install ./analytics-convolutional-nn
RUN pip install ./analytics-exploratory-analysis
RUN pip install ./analytics-nn-regression
RUN pip install ./analytics-query-nomad-archive
RUN pip install nomad-lab
......
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