Commit 90f6510a authored by Luigi Sbailo's avatar Luigi Sbailo
Browse files

Add dos similarity search notebook

parent 4766bbdc
......@@ -82,3 +82,6 @@
[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
......@@ -204,6 +204,7 @@ 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 +265,31 @@ 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=20000 --to notebook --execute "domain_of_applicability.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 bf282d257decc68d53b7a8e56545982fee7470ef
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