diff --git a/.gitmodules b/.gitmodules index 933225395b9fb75ad88699373f2726896e270351..2844502cadde658fb947887114120927ffd4badc 100644 --- a/.gitmodules +++ b/.gitmodules @@ -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 diff --git a/3rdparty/cmlkit b/3rdparty/cmlkit new file mode 160000 index 0000000000000000000000000000000000000000..ccdde6e67dc441c3d84e2f95c607e5018000f4cb --- /dev/null +++ b/3rdparty/cmlkit @@ -0,0 +1 @@ +Subproject commit ccdde6e67dc441c3d84e2f95c607e5018000f4cb diff --git a/Dockerfile b/Dockerfile index 68da72e50ad1dd8d77086e91556015ada09cda75..2fa6d904b34d42d1237cd0fec1ee3e3ded8c411d 100644 --- a/Dockerfile +++ b/Dockerfile @@ -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 diff --git a/tutorials/analytics-cmlkit b/tutorials/analytics-cmlkit index 7cd1e606cf31c0972299138cc6df6239ae008c7f..d3da19e7b75469509efd2d589f354ec2689d353a 160000 --- a/tutorials/analytics-cmlkit +++ b/tutorials/analytics-cmlkit @@ -1 +1 @@ -Subproject commit 7cd1e606cf31c0972299138cc6df6239ae008c7f +Subproject commit d3da19e7b75469509efd2d589f354ec2689d353a diff --git a/tutorials/analytics-dos-similarity-search b/tutorials/analytics-dos-similarity-search new file mode 160000 index 0000000000000000000000000000000000000000..bf282d257decc68d53b7a8e56545982fee7470ef --- /dev/null +++ b/tutorials/analytics-dos-similarity-search @@ -0,0 +1 @@ +Subproject commit bf282d257decc68d53b7a8e56545982fee7470ef diff --git a/tutorials/analytics-krr4mat b/tutorials/analytics-krr4mat index 22ce1054d4e226235300c66a58c9eecd265a9e50..fb9857873fdc015467ce9b28f4e8c8dad4cb41d9 160000 --- a/tutorials/analytics-krr4mat +++ b/tutorials/analytics-krr4mat @@ -1 +1 @@ -Subproject commit 22ce1054d4e226235300c66a58c9eecd265a9e50 +Subproject commit fb9857873fdc015467ce9b28f4e8c8dad4cb41d9