diff --git a/.gitmodules b/.gitmodules index 2844502cadde658fb947887114120927ffd4badc..4c545dbbe940a86862a7ac9e3bc0623647600a5c 100644 --- a/.gitmodules +++ b/.gitmodules @@ -88,3 +88,6 @@ [submodule "3rdparty/cmlkit"] path = 3rdparty/cmlkit url = https://gitlab.mpcdf.mpg.de/nomad-lab/cmlkit.git +[submodule "tutorials/analytics-hierarchical-sisso"] + path = tutorials/analytics-hierarchical-sisso + url = https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-hierarchical-sisso.git diff --git a/3rdparty/cpp_sisso b/3rdparty/cpp_sisso index 0a99e15f54a53f829d1fc7f2cb2d0372319eebbd..9a2c97e2a743ed69dee640da0ed60043935741cd 160000 --- a/3rdparty/cpp_sisso +++ b/3rdparty/cpp_sisso @@ -1 +1 @@ -Subproject commit 0a99e15f54a53f829d1fc7f2cb2d0372319eebbd +Subproject commit 9a2c97e2a743ed69dee640da0ed60043935741cd diff --git a/Dockerfile b/Dockerfile index ce379ffd4c59e0001504ced5722a859988f3b2de..21cf121601e6ffefba80fa7d2ff4b8ef716db634 100644 --- a/Dockerfile +++ b/Dockerfile @@ -219,6 +219,7 @@ RUN pip install ./analytics-error-estimates RUN pip install ./analytics-exploratory-analysis RUN pip install ./analytics-gap-si-surface RUN pip install ./analytics-grain-boundaries +RUN pip install ./analytics-hierarchical-sisso RUN pip install ./analytics-kaggle-competition RUN pip install ./analytics-krr4mat RUN pip install ./analytics-nn-regression @@ -235,6 +236,9 @@ USER root # Trick to stop caching ARG CACHE_DATE=2021-1-26 +#Tmp fix for compatibility with hdbscan - to be removed at next hdbscan release +RUN pip install joblib==1.1 + # Create headers for all tutorials COPY generate_headers.py . COPY files files @@ -275,31 +279,32 @@ 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 "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 "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 "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=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 "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 "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 "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 "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 "hierarchical_sisso.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=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 "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" WORKDIR $HOME RUN rm -r test_tutorials diff --git a/tutorials/analytics-hierarchical-sisso b/tutorials/analytics-hierarchical-sisso new file mode 160000 index 0000000000000000000000000000000000000000..29677e923da934b1f4c551451ee38ea6a7d214d0 --- /dev/null +++ b/tutorials/analytics-hierarchical-sisso @@ -0,0 +1 @@ +Subproject commit 29677e923da934b1f4c551451ee38ea6a7d214d0 diff --git a/tutorials/analytics-perovskites-tolerance-factor b/tutorials/analytics-perovskites-tolerance-factor index a5d0fbdae99ce64891bedbe8a5437897aff15d61..9c00e6bb20989ad716adbbd7326d89756e669ab1 160000 --- a/tutorials/analytics-perovskites-tolerance-factor +++ b/tutorials/analytics-perovskites-tolerance-factor @@ -1 +1 @@ -Subproject commit a5d0fbdae99ce64891bedbe8a5437897aff15d61 +Subproject commit 9c00e6bb20989ad716adbbd7326d89756e669ab1