Commit ceeba3aa authored by Luigi Sbailo's avatar Luigi Sbailo
Browse files

Merge branch 'staging' into 'master'

Add dos similarity search notebook and restore cmlkit tutorials

See merge request !118
parents 86886ee2 82175397
......@@ -82,3 +82,9 @@
[submodule "tutorials/analytics-sgd-propylene-oxidation-hte"]
path = tutorials/analytics-sgd-propylene-oxidation-hte
url = https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-sgd-propylene-oxidation-hte.git
[submodule "tutorials/analytics-dos-similarity-search"]
path = tutorials/analytics-dos-similarity-search
url = https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-dos-similarity-search.git
[submodule "3rdparty/cmlkit"]
path = 3rdparty/cmlkit
url = https://gitlab.mpcdf.mpg.de/nomad-lab/cmlkit.git
Subproject commit ccdde6e67dc441c3d84e2f95c607e5018000f4cb
......@@ -184,6 +184,16 @@ COPY 3rdparty/atomic-features-package ./atomic-features-package
USER root
RUN pip install ./atomic-features-package
# ================================================================================
# CMLKIT
# ================================================================================
WORKDIR /opt/cmlkit
COPY 3rdparty/cmlkit ./cmlkit
USER root
RUN pip install ./cmlkit
# ================================================================================
# Install all of the package dependencies of the tutorials
# ================================================================================
......@@ -204,6 +214,7 @@ RUN pip install ./analytics-convolutional-nn
RUN pip install ./analytics-decision-tree
RUN pip install ./analytics-descriptor-role
RUN pip install ./analytics-domain-of-applicability
RUN pip install ./analytics-dos-similarity-search
RUN pip install ./analytics-error-estimates
RUN pip install ./analytics-exploratory-analysis
RUN pip install ./analytics-gap-si-surface
......@@ -264,30 +275,31 @@ WORKDIR $HOME
RUN cp -r tutorials test_tutorials
WORKDIR $HOME/test_tutorials
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "ARISE.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "atomic_features.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "clustering_tutorial.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "cmlkit.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "ARISE.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "atomic_features.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "clustering_tutorial.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "cmlkit.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "CO2_SGD.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "compressed_sensing.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "convolutional_nn.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "decision_tree.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "descriptor_role.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "compressed_sensing.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "convolutional_nn.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "decision_tree.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "descriptor_role.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=20000 --to notebook --execute "domain_of_applicability.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "dos_similarity_search.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "error_estimates.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "exploratory_analysis.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "exploratory_analysis.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "gap_si_surface.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "grain_boundaries.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "kaggle_competition.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "krr4mat.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "nn_regression.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "perovskites_tolerance_factor.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "krr4mat.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "nn_regression.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "perovskites_tolerance_factor.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=5000 --to notebook --execute "query_nomad_archive.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "sgd_alloys_oxygen_reduction_evolution.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "sgd_propylene_oxidation_hte.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "sgd_alloys_oxygen_reduction_evolution.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "sgd_propylene_oxidation_hte.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "soap_atomic_charges.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "tcmi.ipynb"
# RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "tetradymite_PRM2020.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "tcmi.ipynb"
RUN jupyter nbconvert --ExecutePreprocessor.timeout=1000 --to notebook --execute "tetradymite_PRM2020.ipynb"
WORKDIR $HOME
RUN rm -r test_tutorials
......
Subproject commit 7cd1e606cf31c0972299138cc6df6239ae008c7f
Subproject commit d3da19e7b75469509efd2d589f354ec2689d353a
Subproject commit bf282d257decc68d53b7a8e56545982fee7470ef
Subproject commit 22ce1054d4e226235300c66a58c9eecd265a9e50
Subproject commit fb9857873fdc015467ce9b28f4e8c8dad4cb41d9
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