├── .coveragerc ├── .dockerignore ├── .git-blame-ignore-revs ├── .github └── workflows │ └── push-pr-to-gitlab.yaml ├── .gitignore ├── .gitlab-ci.yml ├── .test_durations ├── .vscode ├── extensions.json ├── javascript.json.code-snippets ├── schema_validation.json └── settings.json ├── AUTHORS ├── CHANGELOG.md ├── CONTRIBUTING.md ├── Dockerfile ├── LICENSE ├── MANIFEST.in ├── README.md ├── README.parsers.md ├── examples ├── api │ ├── authenticated.py │ ├── getting_started.py │ └── to_ase.py ├── archive │ ├── archive_query.py │ ├── authenticated.py │ ├── custom_data.archive.yaml │ ├── custom_schema.py │ └── required.py ├── data │ ├── archive-references │ │ ├── other.archive.yaml │ │ └── workflow.archive.yaml │ ├── cow_tutorial │ │ ├── README.md │ │ ├── Tutorial.ipynb │ │ ├── nomad-countries │ │ │ ├── pyproject.toml │ │ │ └── src │ │ │ │ └── nomad_countries │ │ │ │ ├── __init__.py │ │ │ │ ├── apps │ │ │ │ └── __init__.py │ │ │ │ ├── parsers │ │ │ │ ├── __init__.py │ │ │ │ └── country.py │ │ │ │ └── schema_packages │ │ │ │ ├── __init__.py │ │ │ │ └── country.py │ │ ├── nomad_data │ │ │ └── .empty │ │ └── raw_data │ │ │ ├── France.data.txt │ │ │ ├── Germany.data.txt │ │ │ └── Poland.data.txt │ ├── custom-schema │ │ ├── full-storage-quantities.archive.yaml │ │ ├── inheriting-schema.archive.yaml │ │ ├── inter-entry.archive.json │ │ ├── intra-entry.archive.json │ │ ├── intra-entry.archive.yaml │ │ ├── polymorphy.archive.yaml │ │ ├── schema.archive.json │ │ ├── simple-schema.archive.yaml │ │ ├── with-default-values.archive.yaml │ │ └── with-problems.archive.yaml │ ├── docs │ │ ├── data_file_1.csv │ │ ├── data_file_2.csv │ │ ├── tabular-parser-col-mode.archive.yaml │ │ ├── tabular-parser-complex.archive.yaml │ │ ├── tabular-parser-entry-mode.archive.yaml │ │ ├── tabular-parser-entry-mode.xlsx │ │ ├── tabular-parser-row-mode.archive.yaml │ │ ├── tabular-parser.data.xlsx │ │ ├── tabular-parser_1_column_current-entry_to-root.archive.yaml │ │ ├── tabular-parser_2_column_current-entry_to-path.archive.yaml │ │ ├── tabular-parser_3_row_current-entry_to-path.archive.yaml │ │ ├── tabular-parser_4_column_single-new-entry_to-path.archive.yaml │ │ ├── tabular-parser_5_row_single-new-entry_to-path.archive.yaml │ │ ├── tabular-parser_6_row_multiple-new-entries_to-root.archive.yaml │ │ ├── tabular-parser_7_row_multiple-new-entries_to-path.archive.yaml │ │ ├── tabular-parser_8_row_current-entry_to-path_subsubsection.archive.yaml │ │ ├── tabular-parser_np1_row_current-entry_to-root.archive.yaml │ │ ├── tabular-parser_np2_column_single-new-entry_to-root.archive.yaml │ │ ├── tabular-parser_np3_row_single-new-entry_to-root.archive.yaml │ │ ├── tabular-parser_np4_column_multiple-new-entries_to-root.archive.yaml │ │ ├── tabular-parser_np5_column_multiple-new-entries_to-path.archive.yaml │ │ └── test.xlsx │ ├── eln │ │ ├── Copper_II_Selenide.archive.json │ │ ├── PVD-P.archive.json │ │ ├── PVDProcess.csv │ │ ├── README.md │ │ ├── Tin_II_Selenide.archive.json │ │ ├── Zinc_Selenide.archive.json │ │ ├── sample.archive.json │ │ └── schema.archive.yaml │ ├── eln_properties │ │ ├── test.data.archive.yaml │ │ └── test.schema.archive.yaml │ ├── json_transformer │ │ ├── basic_transformation.json │ │ ├── complex_transformation.json │ │ ├── comprehensive_example.json │ │ ├── conditional_transformation_met.json │ │ ├── conditional_transformation_not_met.json │ │ ├── default_test_transformation_with_a.json │ │ ├── default_test_transformation_without_a.json │ │ ├── default_test_transformation_without_a_and_b.json │ │ ├── dict_to_list_transformation.json │ │ ├── dict_to_list_with_none_transformation.json │ │ ├── dict_with_default_transformation.json │ │ ├── dict_with_default_transformation_missing_a_and_b.json │ │ ├── dict_with_default_transformation_missing_b.json │ │ ├── dict_with_regex_transformation.json │ │ ├── dict_with_regex_transformation_no_match.json │ │ ├── employee_info.json │ │ ├── expected.json │ │ ├── list_to_list_transformation.json │ │ ├── list_transformation.json │ │ └── nested_transformation.json │ ├── light_eln │ │ ├── PVDProcess.csv │ │ ├── sample.archive.json │ │ └── schema.archive.yaml │ ├── rdm_tutorial │ │ ├── README.md │ │ ├── archives │ │ │ └── .gitkeep │ │ ├── host_mapping.json │ │ ├── raw_data │ │ │ ├── molecule1001.json │ │ │ ├── molecule1040.json │ │ │ ├── molecule1087.json │ │ │ ├── molecule1157.json │ │ │ ├── molecule1159.json │ │ │ ├── molecule1197.json │ │ │ ├── molecule1357.json │ │ │ ├── molecule1487.json │ │ │ ├── molecule1505.json │ │ │ ├── molecule1531.json │ │ │ ├── molecule240.json │ │ │ ├── molecule30.json │ │ │ ├── molecule316.json │ │ │ ├── molecule371.json │ │ │ ├── molecule49.json │ │ │ ├── molecule678.json │ │ │ ├── molecule757.json │ │ │ ├── molecule76.json │ │ │ ├── molecule924.json │ │ │ └── molecule964.json │ │ ├── subsidiary_database.csv │ │ └── tutorial.ipynb │ ├── references │ │ ├── circular │ │ │ ├── A.schema.archive.yaml │ │ │ ├── B.schema.archive.yaml │ │ │ ├── C.schema.archive.yaml │ │ │ └── D.schema.archive.yaml │ │ ├── upload1 │ │ │ ├── baseSections.schema.archive.yaml │ │ │ ├── correct-reference.data.archive.yaml │ │ │ ├── general.archive.yaml │ │ │ ├── lost-reference.data.archive.yaml │ │ │ ├── ref1.archive.yaml │ │ │ ├── ref2.archive.yaml │ │ │ ├── ref3.archive.yaml │ │ │ ├── ref4.archive.yaml │ │ │ ├── ref5.archive.yaml │ │ │ ├── ref6.archive.yaml │ │ │ ├── sameUploadExtendedSections.schema.archive.yaml │ │ │ ├── wrong-path.data.archive.yaml │ │ │ └── wrong-upload-id.data.archive.yaml │ │ └── upload2 │ │ │ ├── baseOnAContents.schema.archive.yaml │ │ │ ├── baseOnSubstance.schema.archive.yaml │ │ │ └── baseOnSubstanceExtended.schema.archive.yaml │ ├── tabular │ │ ├── README.md │ │ ├── data.xlsx │ │ └── periodic-table.archive.yaml │ └── theory │ │ ├── README.md │ │ ├── downloads.archive.yaml │ │ └── nomad.json ├── docs │ ├── api │ │ └── pagination.py │ ├── basic_schema │ │ ├── data.archive.yaml │ │ ├── package.archive.yaml │ │ └── package.py │ ├── downloads.archive.yaml │ ├── inheritance │ │ ├── abstract.archive.yaml │ │ ├── basic.archive.yaml │ │ ├── hello.archive.yaml │ │ └── specialized.archive.yaml │ ├── references │ │ ├── composition.archive.yaml │ │ ├── multiple_files │ │ │ ├── data-and-package.archive.yaml │ │ │ ├── data.archive.yaml │ │ │ └── package.archive.yaml │ │ ├── periodic_table.archive.yaml │ │ └── single.archive.yaml │ └── workflows │ │ ├── composed.archive.yaml │ │ ├── geom_opt.archive.yaml │ │ ├── ground_state.archive.yaml │ │ ├── nested.archive.yaml │ │ ├── simple.archive.yaml │ │ └── specialized.archive.yaml ├── dos_analyzer.ipynb ├── eln │ ├── polymorphy.archive.yaml │ └── value-annotations.archive.yaml ├── fingerprints │ ├── bulk_read.py │ └── elastic.py ├── log.py ├── metainfo │ ├── advanced_concepts.py │ ├── data_frames.py │ └── metainfo_metrics.py ├── parse.py ├── plugins │ ├── app.py │ ├── columns.py │ ├── dashboard.py │ └── menu.py ├── search.py └── uploading │ ├── bulk_upload.py │ ├── external_project_upload │ ├── example.zip │ └── upload.py │ └── split.py ├── gui ├── .env.development ├── .eslintrc.js ├── README.md ├── babel.config.json ├── craco.config.js ├── globalSetup.js ├── package.json ├── postinstall.js ├── public │ ├── favicon-hres.png │ ├── favicon.ico │ ├── favicon.png │ ├── index.html │ ├── logo │ │ ├── abtem.png │ │ ├── fiji.png │ │ ├── jupyter.svg │ │ ├── nexus.png │ │ ├── nionswift.png │ │ ├── pyarpes.svg │ │ ├── pyiron.png │ │ └── vesta.png │ ├── main.css │ ├── manifest.json │ ├── nomad-oasis.png │ ├── nomad-text.png │ ├── nomad-wo-text-hres.png │ ├── nomad.afdesign │ ├── nomad.png │ ├── pace.css │ ├── tinymce │ │ ├── CHANGELOG.md │ │ ├── README.md │ │ ├── bower.json │ │ ├── composer.json │ │ ├── icons │ │ │ └── default │ │ │ │ ├── icons.js │ │ │ │ ├── icons.min.js │ │ │ │ └── index.js │ │ ├── jquery.tinymce.js │ │ ├── jquery.tinymce.min.js │ │ ├── license.txt │ │ ├── package.json │ │ ├── plugins │ │ │ ├── advlist │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── anchor │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── autolink │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── autoresize │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── autosave │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── bbcode │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── charmap │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── code │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── codesample │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── colorpicker │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── contextmenu │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── directionality │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── emoticons │ │ │ │ ├── index.js │ │ │ │ ├── js │ │ │ │ │ ├── emojiimages.js │ │ │ │ │ ├── emojiimages.min.js │ │ │ │ │ ├── emojis.js │ │ │ │ │ └── emojis.min.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── fullpage │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── fullscreen │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── help │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── hr │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── image │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── imagetools │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── importcss │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── insertdatetime │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── legacyoutput │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── link │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── lists │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── media │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── nonbreaking │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── noneditable │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── pagebreak │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── paste │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── preview │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── print │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── quickbars │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── save │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── searchreplace │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── spellchecker │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── tabfocus │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── table │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── template │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── textcolor │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── textpattern │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── toc │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── visualblocks │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ ├── visualchars │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ │ └── wordcount │ │ │ │ ├── index.js │ │ │ │ ├── plugin.js │ │ │ │ └── plugin.min.js │ │ ├── skins │ │ │ ├── content │ │ │ │ ├── dark │ │ │ │ │ ├── content.css │ │ │ │ │ └── content.min.css │ │ │ │ ├── default │ │ │ │ │ ├── content.css │ │ │ │ │ └── content.min.css │ │ │ │ ├── document │ │ │ │ │ ├── content.css │ │ │ │ │ └── content.min.css │ │ │ │ ├── nomadPreview │ │ │ │ │ ├── content.css │ │ │ │ │ └── content.min.css │ │ │ │ └── writer │ │ │ │ │ ├── content.css │ │ │ │ │ └── content.min.css │ │ │ └── ui │ │ │ │ ├── nomad │ │ │ │ ├── content.css │ │ │ │ ├── content.inline.css │ │ │ │ ├── content.inline.min.css │ │ │ │ ├── content.min.css │ │ │ │ ├── content.mobile.css │ │ │ │ ├── content.mobile.min.css │ │ │ │ ├── fonts │ │ │ │ │ └── tinymce-mobile.woff │ │ │ │ ├── skin.css │ │ │ │ ├── skin.min.css │ │ │ │ ├── skin.mobile.css │ │ │ │ ├── skin.mobile.min.css │ │ │ │ ├── skin.shadowdom.css │ │ │ │ └── skin.shadowdom.min.css │ │ │ │ ├── nomadPreview │ │ │ │ ├── content.css │ │ │ │ ├── content.inline.css │ │ │ │ ├── content.inline.min.css │ │ │ │ ├── content.min.css │ │ │ │ ├── content.mobile.css │ │ │ │ ├── content.mobile.min.css │ │ │ │ ├── fonts │ │ │ │ │ └── tinymce-mobile.woff │ │ │ │ ├── skin.css │ │ │ │ ├── skin.min.css │ │ │ │ ├── skin.mobile.css │ │ │ │ └── skin.mobile.min.css │ │ │ │ ├── oxide-dark │ │ │ │ ├── content.css │ │ │ │ ├── content.inline.css │ │ │ │ ├── content.inline.min.css │ │ │ │ ├── content.min.css │ │ │ │ ├── content.mobile.css │ │ │ │ ├── content.mobile.min.css │ │ │ │ ├── fonts │ │ │ │ │ └── tinymce-mobile.woff │ │ │ │ ├── skin.css │ │ │ │ ├── skin.min.css │ │ │ │ ├── skin.mobile.css │ │ │ │ ├── skin.mobile.min.css │ │ │ │ ├── skin.shadowdom.css │ │ │ │ └── skin.shadowdom.min.css │ │ │ │ └── oxide │ │ │ │ ├── content.css │ │ │ │ ├── content.inline.css │ │ │ │ ├── content.inline.min.css │ │ │ │ ├── content.min.css │ │ │ │ ├── content.mobile.css │ │ │ │ ├── content.mobile.min.css │ │ │ │ ├── fonts │ │ │ │ └── tinymce-mobile.woff │ │ │ │ ├── skin.css │ │ │ │ ├── skin.min.css │ │ │ │ ├── skin.mobile.css │ │ │ │ ├── skin.mobile.min.css │ │ │ │ ├── skin.shadowdom.css │ │ │ │ └── skin.shadowdom.min.css │ │ ├── themes │ │ │ ├── mobile │ │ │ │ ├── index.js │ │ │ │ ├── theme.js │ │ │ │ └── theme.min.js │ │ │ └── silver │ │ │ │ ├── index.js │ │ │ │ ├── theme.js │ │ │ │ └── theme.min.js │ │ ├── tinymce.d.ts │ │ ├── tinymce.js │ │ └── tinymce.min.js │ └── vendor │ │ ├── pace.min.js │ │ ├── pace.min.js.LICENSE │ │ └── tex-mml-chtml.js ├── src │ ├── CSSStub.js │ ├── components │ │ ├── APIs.js │ │ ├── About.js │ │ ├── About.spec.js │ │ ├── Actions.js │ │ ├── App.js │ │ ├── AppTokenForm.js │ │ ├── CollapsibleCard.js │ │ ├── CommingSoon.js │ │ ├── DataStore.js │ │ ├── DefinitionTitle.js │ │ ├── ErrorHandler.js │ │ ├── FAQ.js │ │ ├── GUIMenu.js │ │ ├── Help.js │ │ ├── Histogram.js │ │ ├── LoginLogout.js │ │ ├── Markdown.js │ │ ├── Page.js │ │ ├── Quantity.js │ │ ├── Quantity.spec.js │ │ ├── UserdataPage.js │ │ ├── UserdataPage.spec.js │ │ ├── YouTubeEmbed.js │ │ ├── about.afdesign │ │ ├── api.js │ │ ├── archive │ │ │ ├── ArchiveBrowser.js │ │ │ ├── ArchiveBrowser.spec.js │ │ │ ├── ArchiveSearchBar.js │ │ │ ├── Browser.js │ │ │ ├── Browser.spec.js │ │ │ ├── FileBrowser.js │ │ │ ├── FileBrowser.spec.js │ │ │ ├── FilePreview.js │ │ │ ├── H5WebSectionView.js │ │ │ ├── MetainfoBrowser.js │ │ │ ├── MetainfoBrowser.spec.js │ │ │ ├── Overview.js │ │ │ ├── PlotExamples.js │ │ │ ├── PlotExamples.spec.js │ │ │ ├── PlotExamplesDeprecated.js │ │ │ ├── PlotExamplesDeprecated.spec.js │ │ │ ├── PlotlyFigure.js │ │ │ ├── Quantity.spec.js │ │ │ ├── Section.spec.js │ │ │ ├── SectionEditor.js │ │ │ ├── XYPlot.js │ │ │ ├── XYPlot.spec.js │ │ │ ├── conftest.spec.js │ │ │ ├── metainfo.js │ │ │ ├── metainfo.spec.js │ │ │ └── visualizations.js │ │ ├── buttons │ │ │ ├── DownloadSystemButton.js │ │ │ ├── LoadingButton.js │ │ │ ├── ScrollButton.js │ │ │ └── SourceDialogButton.js │ │ ├── conftest.spec.js │ │ ├── dataset │ │ │ ├── DOI.js │ │ │ ├── DatasetPage.js │ │ │ ├── DatasetsPage.js │ │ │ └── ResolveDOI.js │ │ ├── datatable │ │ │ ├── Datatable.js │ │ │ └── DatatableExamples.js │ │ ├── editQuantity │ │ │ ├── ActionEditQuantity.js │ │ │ ├── AuthorEditQuantity.js │ │ │ ├── AutocompleteEditQuantity.js │ │ │ ├── BoolEditQuantity.js │ │ │ ├── BoolEditQuantity.spec.js │ │ │ ├── DateTimeEditQuantity.js │ │ │ ├── DateTimeEditQuantity.spec.js │ │ │ ├── EditQuantity.js │ │ │ ├── EditQuantityExamples.js │ │ │ ├── EditQuantityExamples.spec.js │ │ │ ├── EnumEditQuantity.js │ │ │ ├── FileEditQuantity.js │ │ │ ├── ListEditQuantity.js │ │ │ ├── NumberEditQuantity.js │ │ │ ├── NumberEditQuantity.spec.js │ │ │ ├── OverwriteExistingFileDialog.js │ │ │ ├── QueryEditQuantity.js │ │ │ ├── QueryEditQuantity.spec.js │ │ │ ├── RadioEnumEditQuantity.js │ │ │ ├── ReferenceEditQuantity.js │ │ │ ├── ReferenceEditQuantity.spec.js │ │ │ ├── RichTextEditQuantity.js │ │ │ ├── SliderEditQuantity.js │ │ │ ├── StringEditQuantity.js │ │ │ └── display.spec.js │ │ ├── entry │ │ │ ├── ArchiveEntryView.js │ │ │ ├── ArchiveEntryView.spec.js │ │ │ ├── ArchiveLogView.js │ │ │ ├── ArchiveLogView.spec.js │ │ │ ├── BrowseEntryFilesView.js │ │ │ ├── Download.js │ │ │ ├── EntryContext.js │ │ │ ├── EntryDetails.js │ │ │ ├── EntryDownloadButton.js │ │ │ ├── EntryPage.js │ │ │ ├── EntryQuery.js │ │ │ ├── OverviewView.js │ │ │ ├── OverviewView.spec.js │ │ │ ├── ResolvePID.js │ │ │ ├── conftest.spec.js │ │ │ └── properties │ │ │ │ ├── DefinitionsCard.js │ │ │ │ ├── DynamicalPropertiesCard.js │ │ │ │ ├── ElectronicPropertiesCard.js │ │ │ │ ├── GeometryOptimizationCard.js │ │ │ │ ├── HDF5DatasetCard.js │ │ │ │ ├── MaterialCard.js │ │ │ │ ├── MaterialCard.spec.js │ │ │ │ ├── MaterialCardFormula.js │ │ │ │ ├── MaterialCardTopology.js │ │ │ │ ├── MechanicalPropertiesCard.js │ │ │ │ ├── NexusCard.js │ │ │ │ ├── PropertyCard.js │ │ │ │ ├── ReferenceCard.js │ │ │ │ ├── SampleHistoryCard.js │ │ │ │ ├── SectionCard.js │ │ │ │ ├── SolarCellPropertiesCard.js │ │ │ │ ├── SpectroscopicPropertiesCard.js │ │ │ │ ├── StructuralPropertiesCard.js │ │ │ │ ├── ThermodynamicPropertiesCard.js │ │ │ │ ├── ThermodynamicPropertiesCard.spec.js │ │ │ │ ├── VibrationalPropertiesCard.js │ │ │ │ └── WorkflowCard.js │ │ ├── errors.js │ │ ├── material │ │ │ └── MaterialDetails.js │ │ ├── nav │ │ │ ├── AppBar.js │ │ │ ├── Breadcrumbs.js │ │ │ ├── MainMenu.js │ │ │ ├── MainMenu.spec.js │ │ │ ├── MenuBar.js │ │ │ ├── MenuBar.spec.js │ │ │ ├── MenuBarRoute.js │ │ │ ├── Navigation.js │ │ │ └── Routes.js │ │ ├── north │ │ │ ├── NorthLaunchButton.js │ │ │ ├── NorthPage.js │ │ │ └── NorthTool.js │ │ ├── plotting │ │ │ ├── Plot.js │ │ │ ├── PlotAxis.js │ │ │ ├── PlotAxis.spec.js │ │ │ ├── PlotBar.js │ │ │ ├── PlotHistogram.js │ │ │ ├── PlotLabel.js │ │ │ ├── PlotScatter.js │ │ │ ├── PlotScatter.spec.js │ │ │ ├── PlotTick.js │ │ │ ├── common.js │ │ │ ├── common.spec.js │ │ │ ├── dummy_data.json │ │ │ ├── light.json │ │ │ └── template.js │ │ ├── search │ │ │ ├── Filter.js │ │ │ ├── FilterRegistry.js │ │ │ ├── FilterRegistry.spec.js │ │ │ ├── FilterTitle.js │ │ │ ├── FilterTitle.spec.js │ │ │ ├── Query.js │ │ │ ├── Query.spec.js │ │ │ ├── SearchBar.js │ │ │ ├── SearchBar.spec.js │ │ │ ├── SearchContext.js │ │ │ ├── SearchContext.spec.js │ │ │ ├── SearchMenu.js │ │ │ ├── SearchMenu.spec.js │ │ │ ├── SearchPage.js │ │ │ ├── SearchPage.spec.js │ │ │ ├── SearchResults.js │ │ │ ├── SearchResults.spec.js │ │ │ ├── SearchSuggestion.js │ │ │ ├── SearchSyntaxes.js │ │ │ ├── conftest.spec.js │ │ │ ├── input │ │ │ │ ├── InputConfig.js │ │ │ │ ├── InputCustomQuantities.js │ │ │ │ ├── InputDefinitions.js │ │ │ │ ├── InputGrid.js │ │ │ │ ├── InputHeader.js │ │ │ │ ├── InputHeader.spec.js │ │ │ │ ├── InputHistogram.js │ │ │ │ ├── InputHistogram.spec.js │ │ │ │ ├── InputItem.js │ │ │ │ ├── InputMetainfo.js │ │ │ │ ├── InputMetainfo.spec.js │ │ │ │ ├── InputNestedObject.js │ │ │ │ ├── InputOptimade.js │ │ │ │ ├── InputPeriodicTable.js │ │ │ │ ├── InputPeriodicTable.spec.js │ │ │ │ ├── InputRadio.js │ │ │ │ ├── InputSection.js │ │ │ │ ├── InputTerms.js │ │ │ │ ├── InputTerms.spec.js │ │ │ │ ├── InputText.js │ │ │ │ ├── InputTooltip.js │ │ │ │ ├── InputUnavailable.js │ │ │ │ └── InputVisibility.js │ │ │ ├── menus │ │ │ │ └── Menu.js │ │ │ └── widgets │ │ │ │ ├── Dashboard.js │ │ │ │ ├── Dashboard.spec.js │ │ │ │ ├── StatisticsBar.js │ │ │ │ ├── Widget.js │ │ │ │ ├── WidgetEdit.js │ │ │ │ ├── WidgetGrid.js │ │ │ │ ├── WidgetHeader.js │ │ │ │ ├── WidgetHeader.spec.js │ │ │ │ ├── WidgetHistogram.js │ │ │ │ ├── WidgetHistogram.spec.js │ │ │ │ ├── WidgetHistogramEdit.js │ │ │ │ ├── WidgetHistogramEdit.spec.js │ │ │ │ ├── WidgetPeriodicTable.js │ │ │ │ ├── WidgetScatterPlot.js │ │ │ │ ├── WidgetScatterPlot.spec.js │ │ │ │ ├── WidgetScatterPlotEdit.js │ │ │ │ ├── WidgetScatterPlotEdit.spec.js │ │ │ │ ├── WidgetTerms.js │ │ │ │ ├── WidgetTerms.spec.js │ │ │ │ └── WidgetToggle.js │ │ ├── units │ │ │ ├── Quantity.js │ │ │ ├── Quantity.spec.js │ │ │ ├── Unit.js │ │ │ ├── Unit.spec.js │ │ │ ├── UnitContext.js │ │ │ ├── UnitContext.spec.js │ │ │ ├── UnitDimensionSelect.js │ │ │ ├── UnitInput.js │ │ │ ├── UnitMenu.js │ │ │ ├── UnitMenu.spec.js │ │ │ ├── UnitSystemSelect.js │ │ │ ├── common.js │ │ │ ├── common.spec.js │ │ │ └── useDisplayUnit.js │ │ ├── uploads │ │ │ ├── ConfirmDialog.js │ │ │ ├── CreateEntry.js │ │ │ ├── CreateEntry.spec.js │ │ │ ├── DeleteEntriesButton.js │ │ │ ├── DeleteUploadsButton.js │ │ │ ├── DeleteUploadsButton.spec.js │ │ │ ├── DeletingReferencesTable.js │ │ │ ├── EditMembersDialog.js │ │ │ ├── EditMembersDialog.spec.js │ │ │ ├── EditMetaDataDialog.js │ │ │ ├── EditMetaDataDialog.spec.js │ │ │ ├── ExampleUploadButton.js │ │ │ ├── FilePreview.js │ │ │ ├── FilesBrowser.js │ │ │ ├── InviteUserDialog.js │ │ │ ├── NewUploadButton.js │ │ │ ├── NorthTools.js │ │ │ ├── ProcessingTable.js │ │ │ ├── SectionSelectAutocomplete.js │ │ │ ├── SectionSelectDialog.js │ │ │ ├── TransferUploadDialog.js │ │ │ ├── UploadFilesView.js │ │ │ ├── UploadName.js │ │ │ ├── UploadName.spec.js │ │ │ ├── UploadOverview.js │ │ │ ├── UploadPage.js │ │ │ ├── UploadPage.spec.js │ │ │ ├── UploadPageContext.js │ │ │ ├── UploadProcessingStatus.js │ │ │ ├── UploadProgressDialog.js │ │ │ ├── UploadSearchMenu.js │ │ │ ├── UploadStatusIcon.js │ │ │ ├── UploadStatusIcon.spec.js │ │ │ ├── UploadsPage.js │ │ │ ├── UploadsPage.spec.js │ │ │ └── memberUtils.js │ │ ├── utils │ │ │ ├── DialogLink.js │ │ │ ├── KeepMaxHeight.js │ │ │ ├── TooltipButton.js │ │ │ ├── WithButton.js │ │ │ └── apiUtils.js │ │ └── visualization │ │ │ ├── BandGap.js │ │ │ ├── BandGap.spec.js │ │ │ ├── BandStructure.js │ │ │ ├── BrillouinZone.js │ │ │ ├── BrillouinZone.spec.js │ │ │ ├── CatalystSample.js │ │ │ ├── CatalyticProperties.js │ │ │ ├── DOS.js │ │ │ ├── DOS.spec.js │ │ │ ├── ElectronicProperties.js │ │ │ ├── Ellipsis.js │ │ │ ├── EnergyVolumeCurve.js │ │ │ ├── Floatable.js │ │ │ ├── GeometryOptimization.js │ │ │ ├── GeometryOptimization.spec.js │ │ │ ├── GreensFunctions.js │ │ │ ├── GreensFunctions.spec.js │ │ │ ├── H5Web.css │ │ │ ├── H5Web.js │ │ │ ├── HeatCapacity.js │ │ │ ├── HelmholtzFreeEnergy.js │ │ │ ├── MeanSquaredDisplacement.js │ │ │ ├── MeanSquaredDisplacement.spec.js │ │ │ ├── MechanicalProperties.js │ │ │ ├── NoData.js │ │ │ ├── OptoelectronicProperties.js │ │ │ ├── Pagination.js │ │ │ ├── Pagination.spec.js │ │ │ ├── Placeholder.js │ │ │ ├── RadialDistributionFunction.js │ │ │ ├── RadialDistributionFunction.spec.js │ │ │ ├── RadiusOfGyration.js │ │ │ ├── RadiusOfGyration.spec.js │ │ │ ├── Scrollable.js │ │ │ ├── SolarCell.js │ │ │ ├── Spectra.js │ │ │ ├── Spectra.spec.js │ │ │ ├── StructuralProperties.js │ │ │ ├── Structure.js │ │ │ ├── StructureBase.js │ │ │ ├── StructureBuilder.js │ │ │ ├── StructureNGL.js │ │ │ ├── ThermodynamicProperties.js │ │ │ ├── Trajectory.js │ │ │ ├── Trajectory.spec.js │ │ │ ├── VibrationalProperties.js │ │ │ └── conftest.spec.js │ ├── config.js │ ├── defaultApp.js │ ├── elementData.json │ ├── history.js │ ├── hooks.js │ ├── images │ │ ├── AIT_bg_title.jpg │ │ ├── AIT_ico_bb_query.svg │ │ ├── AIT_ico_bb_replicate.svg │ │ ├── AIT_ico_bb_tutorial.svg │ │ ├── AIT_ico_bb_work.svg │ │ ├── AIT_ico_bd_info_circle.svg │ │ ├── AIT_ico_bd_link_doi.svg │ │ ├── AIT_ico_bd_link_external_big.svg │ │ ├── AIT_ico_bd_link_go_to.svg │ │ ├── AIT_ico_bd_link_pdf.svg │ │ ├── AIT_ico_bd_youtube.svg │ │ ├── AIT_ico_bp_query.svg │ │ ├── AIT_ico_bp_replicate.svg │ │ ├── AIT_ico_bp_tutorial.svg │ │ ├── AIT_ico_bp_work.svg │ │ ├── AIT_illu_AIT.svg │ │ ├── AIT_img_natrev.jpg │ │ ├── AIT_slide_nature.png │ │ ├── about.svg │ │ └── nomad.svg │ ├── index.css │ ├── index.js │ ├── parserMetadata.json │ ├── service-worker.js │ ├── setupTests.js │ ├── utils.js │ ├── utils.spec.js │ └── wdyr.js ├── tests │ ├── data │ │ ├── editquantity │ │ │ ├── query.json │ │ │ ├── referenceEditQuantity-lost-entry.json │ │ │ ├── referenceEditQuantity-lost-path.json │ │ │ ├── referenceEditQuantity-wrong-upload-id.json │ │ │ ├── referenceEditQuantity.json │ │ │ └── user.json │ │ ├── entry │ │ │ ├── dft.json │ │ │ ├── electronic_card.json │ │ │ ├── eln-author-edit.json │ │ │ ├── eln-author.json │ │ │ ├── eln-coauthor.json │ │ │ ├── eln-concurrent.json │ │ │ ├── eln-reviewer.json │ │ │ ├── eln_properties_reviewer.json │ │ │ ├── eln_properties_writer.json │ │ │ ├── material_card.json │ │ │ ├── mechanical_card.json │ │ │ ├── structural_card.json │ │ │ ├── thermodynamic_card.json │ │ │ └── vibrational_card.json │ │ ├── search │ │ │ ├── dashboard.json │ │ │ ├── inputfield-program-name.json │ │ │ ├── inputfield-structural-type-edit.json │ │ │ ├── inputfield-structural-type.json │ │ │ ├── inputfield-xc-functional-names-suggestion.json │ │ │ ├── inputfield-xc-functional-names.json │ │ │ ├── inputperiodictable-edit.json │ │ │ ├── inputperiodictable.json │ │ │ ├── inputrange-init.json │ │ │ ├── inputrange-one-value.json │ │ │ ├── inputrange-results.material.n_elements-false-input-change.json │ │ │ ├── inputrange-results.material.n_elements-false-slider-change.json │ │ │ ├── inputrange-results.material.n_elements-true-input-change.json │ │ │ ├── inputrange-results.material.n_elements-true-slider-change.json │ │ │ ├── inputrange-results.properties.electronic.band_structure_electronic.band_gap.value-false-input-change.json │ │ │ ├── inputrange-results.properties.electronic.band_structure_electronic.band_gap.value-false-slider-change.json │ │ │ ├── inputrange-results.properties.electronic.band_structure_electronic.band_gap.value-true-input-change.json │ │ │ ├── inputrange-results.properties.electronic.band_structure_electronic.band_gap.value-true-slider-change.json │ │ │ ├── inputrange-validation.json │ │ │ ├── searchpage.json │ │ │ ├── userdatapage.json │ │ │ └── widgetterms.json │ │ └── uploads │ │ │ ├── archive_browser_test_Chemical.json │ │ │ ├── archive_browser_test_MySection-inter-entry.json │ │ │ ├── archive_browser_test_MySection-intra-entry.json │ │ │ ├── archive_browser_test_Sample.json │ │ │ ├── archive_browser_test_Sample_with_definitions.json │ │ │ ├── archive_browser_test_Schema.json │ │ │ ├── archive_browser_test_With-inheriting-sections.json │ │ │ ├── archive_browser_test_With-inheriting-sections_with_definitions.json │ │ │ ├── archive_browser_test_inheriting_sectins.json │ │ │ ├── archive_browser_test_paths_vasp.json │ │ │ ├── archive_browser_test_vasp.json │ │ │ ├── archive_browser_test_vasp_with_all.json │ │ │ ├── archive_browser_test_vasp_with_definitions.json │ │ │ ├── archive_logs_test.json │ │ │ ├── browser_test_delete_files.json │ │ │ ├── browser_test_delete_folders.json │ │ │ ├── browser_test_entrydir.json │ │ │ ├── browser_test_published_author.json │ │ │ ├── browser_test_unpublished_author.json │ │ │ ├── browser_test_unpublished_reviewer.json │ │ │ ├── delete_entries_from_table.json │ │ │ ├── external-upload-references.json │ │ │ ├── members-dialog-published-author.json │ │ │ ├── members-dialog-published-coauthor.json │ │ │ ├── members-dialog-published-external.json │ │ │ ├── members-dialog-published-noauth.json │ │ │ ├── members-dialog-published-reviewer.json │ │ │ ├── members-dialog-unpublished-author.json │ │ │ ├── members-dialog-unpublished-coauthor.json │ │ │ ├── members-dialog-unpublished-deleted-coauthor-group-author.json │ │ │ ├── members-dialog-unpublished-reviewer.json │ │ │ ├── metadata-dialog-published-author.json │ │ │ ├── metadata-dialog-published-coauthor.json │ │ │ ├── metadata-dialog-published-external.json │ │ │ ├── metadata-dialog-published-noauth.json │ │ │ ├── metadata-dialog-published-reviewer.json │ │ │ ├── metadata-dialog-published-with-embargo-author.json │ │ │ ├── metadata-dialog-published-with-embargo-coauthor.json │ │ │ ├── metadata-dialog-published-with-embargo-reviewer.json │ │ │ ├── metadata-dialog-unpublished-author.json │ │ │ ├── metadata-dialog-unpublished-coauthor.json │ │ │ ├── metadata-dialog-unpublished-reviewer.json │ │ │ ├── multiple_entries.json │ │ │ ├── uploadpage-create-entry.json │ │ │ ├── uploadpage-dialog-toggle-visible.json │ │ │ ├── uploadpage-nonexistent.json │ │ │ ├── uploadpage-published-author.json │ │ │ ├── uploadpage-published-coauthor-group-member.json │ │ │ ├── uploadpage-published-coauthor-group-owner.json │ │ │ ├── uploadpage-published-coauthor.json │ │ │ ├── uploadpage-published-external.json │ │ │ ├── uploadpage-published-noauth.json │ │ │ ├── uploadpage-published-reviewer-group-member.json │ │ │ ├── uploadpage-published-reviewer-group-owner.json │ │ │ ├── uploadpage-published-reviewer.json │ │ │ ├── uploadpage-published-with-embargo-author.json │ │ │ ├── uploadpage-published-with-embargo-coauthor-group-member.json │ │ │ ├── uploadpage-published-with-embargo-coauthor-group-owner.json │ │ │ ├── uploadpage-published-with-embargo-coauthor.json │ │ │ ├── uploadpage-published-with-embargo-external.json │ │ │ ├── uploadpage-published-with-embargo-noauth.json │ │ │ ├── uploadpage-published-with-embargo-reviewer-group-member.json │ │ │ ├── uploadpage-published-with-embargo-reviewer-group-owner.json │ │ │ ├── uploadpage-published-with-embargo-reviewer.json │ │ │ ├── uploadpage-unpublished-author.json │ │ │ ├── uploadpage-unpublished-coauthor-group-member.json │ │ │ ├── uploadpage-unpublished-coauthor-group-owner.json │ │ │ ├── uploadpage-unpublished-coauthor.json │ │ │ ├── uploadpage-unpublished-deleted-coauthor-group-member.json │ │ │ ├── uploadpage-unpublished-deleted-coauthor-group-owner.json │ │ │ ├── uploadpage-unpublished-external.json │ │ │ ├── uploadpage-unpublished-noauth.json │ │ │ ├── uploadpage-unpublished-reviewer-group-member.json │ │ │ ├── uploadpage-unpublished-reviewer-group-owner.json │ │ │ ├── uploadpage-unpublished-reviewer.json │ │ │ └── uploadspage.json │ └── nomad.yaml ├── workbox.config.js └── yarn.lock ├── nomad ├── __init__.py ├── _auth.py ├── actions │ ├── __init__.py │ ├── _codec.py │ ├── action.py │ ├── activities │ │ ├── __init__.py │ │ └── util.py │ ├── activity_utils.py │ ├── client.py │ ├── manager.py │ ├── shared │ │ ├── __init__.py │ │ └── constant.py │ ├── workers │ │ ├── __init__.py │ │ ├── cpu.py │ │ ├── gpu.py │ │ └── internal_worker.py │ └── workflows │ │ ├── __init__.py │ │ └── util.py ├── aflow_prototypes.py ├── app │ ├── __init__.py │ ├── dcat │ │ ├── __init__.py │ │ ├── common.py │ │ ├── main.py │ │ ├── mapping.py │ │ └── routers │ │ │ ├── __init__.py │ │ │ └── dcat.py │ ├── h5grove_app.py │ ├── main.py │ ├── optimade │ │ ├── __init__.py │ │ ├── common.py │ │ ├── elasticsearch.py │ │ ├── filterparser.py │ │ └── optimade_config.json │ ├── optimade_logger.py │ ├── static │ │ └── __init__.py │ └── v1 │ │ ├── __init__.py │ │ ├── common.py │ │ ├── main.py │ │ ├── models │ │ ├── __init__.py │ │ ├── graph │ │ │ ├── __init__.py │ │ │ ├── graph_models.py │ │ │ └── utils.py │ │ ├── groups.py │ │ ├── models.py │ │ └── pagination.py │ │ ├── routers │ │ ├── __init__.py │ │ ├── actions.py │ │ ├── apps.py │ │ ├── auth.py │ │ ├── datasets.py │ │ ├── entries.py │ │ ├── federation.py │ │ ├── graph.py │ │ ├── groups.py │ │ ├── groups_utils.py │ │ ├── info.py │ │ ├── materials.py │ │ ├── metainfo.py │ │ ├── north.py │ │ ├── suggestions.py │ │ ├── systems.py │ │ ├── uploads.py │ │ └── users.py │ │ └── utils.py ├── archive │ ├── __init__.py │ ├── converter.py │ ├── query.py │ ├── required.py │ ├── storage.py │ └── storage_v2.py ├── atomutils.py ├── bundles.py ├── cli │ ├── __init__.py │ ├── __main__.py │ ├── admin │ │ ├── __init__.py │ │ ├── admin.py │ │ ├── clean.py │ │ ├── entries.py │ │ ├── migrate.py │ │ ├── run.py │ │ ├── similarity.py │ │ ├── springer.py │ │ ├── uploads.py │ │ └── users.py │ ├── aflow.py │ ├── clean.py │ ├── cli.py │ ├── client │ │ ├── __init__.py │ │ ├── datatests.py │ │ ├── integrationtests.py │ │ └── statistics.py │ ├── dev.py │ └── parse.py ├── client │ ├── __init__.py │ ├── api.py │ ├── archive.py │ ├── processing.py │ └── upload.py ├── common.py ├── config │ ├── __init__.py │ ├── defaults.yaml │ └── models │ │ ├── __init__.py │ │ ├── common.py │ │ ├── config.py │ │ ├── north.py │ │ ├── plugins.py │ │ └── ui.py ├── constants.py ├── datamodel │ ├── __init__.py │ ├── context.py │ ├── data.py │ ├── datamodel.py │ ├── hdf5.py │ ├── metainfo │ │ ├── __init__.py │ │ ├── action.py │ │ ├── annotations.py │ │ ├── basesections │ │ │ ├── __init__.py │ │ │ ├── v1.py │ │ │ └── v2.py │ │ ├── common.py │ │ ├── downloads.py │ │ ├── eln │ │ │ ├── AM15G.dat.txt │ │ │ ├── __init__.py │ │ │ └── eqe_parser.py │ │ ├── measurements.py │ │ ├── plot.py │ │ ├── simulation │ │ │ ├── __init__.py │ │ │ ├── calculation.py │ │ │ ├── legacy_workflows.py │ │ │ ├── method.py │ │ │ ├── run.py │ │ │ ├── system.py │ │ │ └── workflow.py │ │ ├── system.py │ │ ├── tabulartree.py │ │ └── workflow.py │ ├── optimade.py │ ├── results.py │ └── util.py ├── files.py ├── graph │ ├── __init__.py │ ├── graph_reader.py │ ├── lazy_wrapper.py │ └── model.py ├── infrastructure.py ├── jupyterhub_config.py ├── logtransfer.py ├── metainfo │ ├── README.md │ ├── __init__.py │ ├── annotation.py │ ├── data_frames.py │ ├── data_type.py │ ├── elasticsearch_extension.py │ ├── example.py │ ├── metainfo.py │ ├── mongoengine_extension.py │ ├── pydantic_extension.py │ ├── templates │ │ └── package.j2 │ └── util.py ├── mongo │ ├── action.py │ ├── cache.py │ ├── doi.py │ ├── groups.py │ └── package.py ├── normalizing │ ├── __init__.py │ ├── common.py │ ├── data │ │ └── top_50k_material_ids.json │ ├── material.py │ ├── metainfo.py │ ├── method.py │ ├── normalizer.py │ ├── optimade.py │ ├── results.py │ └── topology.py ├── parsing │ ├── __init__.py │ ├── artificial.py │ ├── file_parser │ │ ├── __init__.py │ │ ├── file_parser.py │ │ ├── mapping_parser.py │ │ ├── tar_parser.py │ │ ├── text_parser.py │ │ └── xml_parser.py │ ├── metadata.yaml │ ├── parser.py │ ├── parsers.py │ ├── random_template.json │ └── tabular.py ├── patch.py ├── plots │ ├── dark.json │ ├── light.json │ └── template.py ├── processing │ ├── __init__.py │ ├── base.py │ └── data.py ├── quantum_states.py ├── search.py ├── units │ ├── __init__.py │ ├── constants_en.txt │ └── default_en.txt ├── utils │ ├── __init__.py │ ├── exampledata.py │ ├── json_transformer.py │ ├── pydantic.py │ └── structlogging.py └── workflows │ ├── __init__.py │ ├── activities.py │ ├── shared_objects.py │ ├── utils.py │ └── workflows.py ├── ops ├── README.md ├── docker-compose │ ├── infrastructure │ │ ├── README.md │ │ └── docker-compose.yml │ ├── nomad-oasis-with-keycloak │ │ ├── .volumes │ │ │ ├── fs │ │ │ │ ├── north │ │ │ │ │ └── users │ │ │ │ │ │ └── .gitignore │ │ │ │ ├── public │ │ │ │ │ └── .gitignore │ │ │ │ ├── staging │ │ │ │ │ └── .gitignore │ │ │ │ └── tmp │ │ │ │ │ └── .gitignore │ │ │ └── mongo │ │ │ │ └── .gitignore │ │ ├── configs │ │ │ ├── nginx.conf │ │ │ ├── nomad-realm.json │ │ │ └── nomad.yaml │ │ └── docker-compose.yaml │ └── nomad-oasis │ │ ├── .gitignore │ │ ├── .volumes │ │ ├── fs │ │ │ ├── north │ │ │ │ └── users │ │ │ │ │ └── .gitignore │ │ │ ├── public │ │ │ │ └── .gitignore │ │ │ ├── staging │ │ │ │ └── .gitignore │ │ │ └── tmp │ │ │ │ └── .gitignore │ │ └── mongo │ │ │ └── .gitignore │ │ ├── configs │ │ ├── nginx.conf │ │ └── nomad.yaml │ │ └── docker-compose.yaml ├── elk_objects.ndjson ├── locust │ ├── README.md │ └── locustfile.py ├── scripts │ ├── applyfreeze.py │ ├── clean_container_registry.py │ ├── csv_to_md.py │ ├── elasticsearch_settings.http │ ├── quarantine-raw-files.sh │ └── submodules │ │ ├── __init__.py │ │ ├── apache-2.tmpl │ │ └── large_files_in_git.sh └── tests │ ├── README.md │ ├── loadtest_search.py │ └── ping.py ├── pyproject.toml ├── requirements-dev.txt ├── requirements-plugins.txt ├── requirements.txt ├── scripts ├── build_sdist.sh ├── check_elastic.sh ├── check_gui_artifacts.sh ├── check_python_dependencies.sh ├── cleanup_packages.py ├── generate_all_artifacts.sh ├── generate_docs_artifacts.sh ├── generate_gui_test_artifacts.sh ├── generate_python_dependencies.sh ├── install_auto_completion.sh ├── run-hub.sh ├── run-worker.sh ├── run.sh ├── run_dev_env.py ├── setup_dev_env.sh └── stats.sh ├── setup.py ├── test_plugins.txt └── tests ├── __init__.py ├── actions ├── test_client.py └── test_manager.py ├── app ├── __init__.py ├── conftest.py ├── test_dcat.py ├── test_h5grove.py ├── test_main.py ├── test_optimade.py └── v1 │ ├── __init__.py │ ├── conftest.py │ ├── routers │ ├── __init__.py │ ├── common.py │ ├── conftest.py │ ├── test_actions.py │ ├── test_apps.py │ ├── test_auth.py │ ├── test_datasets.py │ ├── test_entries.py │ ├── test_entries_archive_edit.py │ ├── test_entries_edit.py │ ├── test_federation.py │ ├── test_graph.py │ ├── test_groups.py │ ├── test_info.py │ ├── test_metainfo.py │ ├── test_suggestions.py │ ├── test_systems.py │ ├── test_users.py │ └── uploads │ │ ├── __init__.py │ │ ├── common.py │ │ ├── test_basic_uploads.py │ │ ├── test_basic_uploads_legacy.py │ │ ├── test_group_uploads.py │ │ └── test_transfer_bundle.py │ ├── test_models.py │ └── test_utils.py ├── archive ├── __init__.py ├── test_archive.py └── test_storage.py ├── config ├── __init__.py └── models │ ├── test_common.py │ ├── test_plugins.py │ └── test_ui.py ├── conftest.py ├── data ├── __init__.py ├── api │ ├── enc_private_material.zip │ ├── enc_public.zip │ ├── enc_si_embargo.zip │ ├── enc_si_private.zip │ ├── example_with_compressed.zip │ ├── mainfile.gz │ └── mainfile.xz ├── datamodel │ ├── client_reference.json │ ├── context.h5 │ ├── eln.archive.yaml │ ├── metainfo │ │ ├── eln │ │ │ ├── h5 │ │ │ │ ├── h5.schema.archive.yaml │ │ │ │ └── test.h5 │ │ │ ├── hall │ │ │ │ ├── 22-127-G_20K-320K_TT-Halter_WDH_060722.txt │ │ │ │ ├── HMS-Configuration-Pietsch_Hall-TT-Halter_15-350K.txt │ │ │ │ ├── base_classes.schema.archive.yaml │ │ │ │ ├── hall_python.data.archive.yaml │ │ │ │ └── hall_python.schema.archive.yaml │ │ │ ├── material_library │ │ │ │ ├── chemical-empty.archive.json │ │ │ │ ├── chemical.archive.json │ │ │ │ ├── example.archive.json │ │ │ │ ├── pvd_process.csv │ │ │ │ └── xrd_measurement.xrdml │ │ │ ├── structure_file │ │ │ │ ├── SARSUC.cif │ │ │ │ ├── eln_with_structure.schema.archive.yaml │ │ │ │ └── structure_file.archive.json │ │ │ ├── test_ensemble.archive.yaml │ │ │ └── test_substance.archive.yaml │ │ ├── external_api_mock_response.json │ │ ├── plotly │ │ │ ├── plotly.schema.archive.yaml │ │ │ └── snapshot.archive.json │ │ ├── simulation │ │ │ └── workflow │ │ │ │ └── chemical_reaction │ │ │ │ ├── .NPdAg_vasprun.xml.swp │ │ │ │ ├── N │ │ │ │ └── vasprun.xml │ │ │ │ ├── NPdAg │ │ │ │ └── vasprun.xml │ │ │ │ ├── PdAg │ │ │ │ └── vasprun.xml │ │ │ │ ├── RhCu │ │ │ │ ├── INCAR │ │ │ │ └── OUTCAR │ │ │ │ ├── RhCu_CH3 │ │ │ │ ├── INCAR │ │ │ │ └── OUTCAR │ │ │ │ ├── RhCu_CH3_H │ │ │ │ ├── INCAR │ │ │ │ └── OUTCAR │ │ │ │ ├── RhCu_CH4 │ │ │ │ ├── INCAR │ │ │ │ └── OUTCAR │ │ │ │ └── RhCu_xHfcc │ │ │ │ ├── INCAR │ │ │ │ └── OUTCAR │ │ ├── test_basesection.archive.yaml │ │ ├── test_cas_substance.archive.yaml │ │ ├── test_nested_basesection.archive.yaml │ │ ├── test_not_overwrite_substance.archive.yaml │ │ ├── test_pub_chem_substance.archive.yaml │ │ └── test_substance.archive.yaml │ └── schema.archive.json ├── examples │ ├── archive_query_vasprun.xml.gz │ └── example.out ├── gui │ ├── browser_test.zip │ └── eln_searchable_quantities_example.archive.yaml ├── integration │ ├── examples_vasp.zip │ └── multi_code_data.zip ├── latin-1.out ├── metainfo │ ├── inter-entry.archive.json │ ├── intra-entry.archive.json │ └── schema.archive.json ├── normalizers │ ├── band_structure │ │ ├── aP │ │ │ ├── aims.out │ │ │ ├── band1001.out │ │ │ ├── band1002.out │ │ │ ├── band1003.out │ │ │ ├── band1004.out │ │ │ ├── band1005.out │ │ │ ├── band1006.out │ │ │ ├── band1007.out │ │ │ ├── band1008.out │ │ │ ├── band1009.out │ │ │ ├── band1010.out │ │ │ └── band1011.out │ │ ├── cF │ │ │ └── vasprun.xml.bands.xz │ │ ├── cF_nonstandard │ │ │ ├── BAND.OUT │ │ │ ├── BANDLINES.OUT │ │ │ ├── INFO.OUT │ │ │ ├── bandstructure.dat │ │ │ └── bandstructure.xml │ │ ├── cI_nonstandard │ │ │ └── vasprun.xml │ │ ├── cP │ │ │ ├── aims.out │ │ │ ├── band1001.out │ │ │ ├── band1002.out │ │ │ ├── band1003.out │ │ │ ├── band1004.out │ │ │ └── band1005.out │ │ ├── hP │ │ │ └── vasprun.xml.bands.xz │ │ ├── hR_nonstandard │ │ │ ├── aims.out │ │ │ ├── band1001.out │ │ │ ├── band1002.out │ │ │ └── band1003.out │ │ ├── mP │ │ │ ├── aims.out │ │ │ ├── band1001.out │ │ │ ├── band1002.out │ │ │ ├── band1003.out │ │ │ ├── band1004.out │ │ │ ├── band1005.out │ │ │ ├── band1006.out │ │ │ ├── band1007.out │ │ │ ├── band1008.out │ │ │ ├── band1009.out │ │ │ └── band1010.out │ │ ├── mP_nonstandard │ │ │ └── vasprun.xml.bands.xz │ │ ├── mS_nonstandard │ │ │ └── vasprun.xml │ │ ├── oF │ │ │ └── vasprun.xml.bands.xz │ │ ├── oI │ │ │ └── vasprun.xml.bands.xz │ │ ├── oP │ │ │ └── vasprun.xml │ │ ├── oS_nonstandard │ │ │ └── vasprun.xml │ │ ├── tI_nonstandard │ │ │ └── vasprun.xml │ │ └── tP │ │ │ └── vasprun.xml.bands.xz │ ├── cp2k_bulk_md │ │ ├── si_md-1.ener │ │ ├── si_md-pos-1.xyz │ │ ├── si_md.inp │ │ └── si_md.out │ ├── dos │ │ ├── dos_si_exciting │ │ │ ├── INFO.OUT │ │ │ └── dos.xml │ │ ├── dos_si_fhiaims │ │ │ ├── KS_DOS_total.dat │ │ │ ├── KS_DOS_total_raw.dat │ │ │ ├── aims.log │ │ │ ├── band1001.out │ │ │ ├── band1002.out │ │ │ ├── band1003.out │ │ │ ├── band1004.out │ │ │ ├── control.in │ │ │ └── geometry.in │ │ ├── dos_si_vasp │ │ │ └── vasprun.xml.relax2.xz │ │ ├── polarized_vasp │ │ │ └── vasprun.xml.relax2.xz │ │ └── unpolarized_vasp │ │ │ └── vasprun.xml.xz │ ├── exciting_1d_singlepoint │ │ └── INFO.OUT │ ├── fcc_crystal_structure.json │ ├── fhiaims_2d_singlepoint │ │ ├── aims.out │ │ ├── control.in │ │ └── geometry.in │ ├── fhiaims_molecule_singlepoint │ │ ├── aims.out │ │ ├── control.in │ │ └── geometry.in │ ├── fhiaims_surface_singlepoint │ │ ├── PBE-light+tight-rho2.out │ │ ├── control.in │ │ └── geometry.in │ ├── gaussian_atom_singlepoint │ │ ├── m9b7.inp │ │ └── m9b7.out │ ├── glucose_atom_labels.json │ ├── hashes │ │ └── exciting │ │ │ ├── BONDLENGTH.OUT │ │ │ ├── EFERMI.OUT │ │ │ ├── EIGVAL.OUT │ │ │ ├── EQATOMS.OUT │ │ │ ├── EVALCORE.OUT │ │ │ ├── INFO.OUT │ │ │ ├── KPOINTS.OUT │ │ │ ├── LATTICE.OUT │ │ │ ├── LINENGY.OUT │ │ │ ├── SYMCRYS.OUT │ │ │ ├── SYMGENR.OUT │ │ │ ├── SYMINV.OUT │ │ │ ├── SYMLAT.OUT │ │ │ ├── SYMMULT.OUT │ │ │ ├── SYMSITE.OUT │ │ │ ├── SYMT2.OUT │ │ │ ├── TOTENERGY.OUT │ │ │ ├── atoms.xml │ │ │ ├── geometry.xml │ │ │ ├── info.xml │ │ │ ├── input.xml │ │ │ └── runscript.sh │ ├── no_sim_cell_boolean_positions.json │ ├── phonons.zip │ ├── single_string_atom_labels.json │ ├── topology │ │ ├── heterostructure_2d_1.json │ │ ├── heterostructure_surface_1.json │ │ └── heterostructure_surface_2.json │ ├── unknown_atom_label_test.json │ └── workflow │ │ ├── elastic │ │ ├── Distorted_Parameters │ │ ├── Dst01 │ │ │ └── Dst01-Energy.dat │ │ ├── Dst02 │ │ │ └── Dst02-Energy.dat │ │ ├── Dst03 │ │ │ └── Dst03-Energy.dat │ │ ├── ElaStic_2nd.in │ │ ├── ElaStic_2nd.out │ │ ├── Energy-vs-Strain │ │ │ ├── Dst01-Energy.dat │ │ │ ├── Dst01_CVe.dat │ │ │ ├── Dst01_d2E.dat │ │ │ ├── Dst02-Energy.dat │ │ │ ├── Dst02_CVe.dat │ │ │ ├── Dst02_d2E.dat │ │ │ ├── Dst03-Energy.dat │ │ │ ├── Dst03_CVe.dat │ │ │ ├── Dst03_d2E.dat │ │ │ └── ElaStic_2nd.out │ │ ├── INFO_ElaStic │ │ └── sgroup.out │ │ ├── eos │ │ └── Cu.traj │ │ ├── lammps │ │ ├── 64xmethane-nvt.lammpstrj │ │ └── log.lammps │ │ ├── phonopy │ │ ├── control.in │ │ ├── geometry.in │ │ └── phonopy-FHI-aims-displacement-01 │ │ │ ├── aims.sub │ │ │ ├── aims.sub.o449118 │ │ │ ├── aims.sub.po449118 │ │ │ ├── control.in │ │ │ ├── geometry.in │ │ │ ├── phonopy-FHI-aims-displacement-01.out │ │ │ └── tmp.out │ │ └── vasp │ │ ├── vasprun.xml │ │ └── vasprun.xml.static ├── parsers │ ├── abinit │ │ └── Fe.out │ ├── aflow │ │ └── Ag1Co1O2_ICSD_246157 │ │ │ ├── AEL_Compliance_tensor.out │ │ │ ├── AEL_Elastic_constants.out │ │ │ ├── AEL_elastic_tensor.json │ │ │ ├── AEL_energy_structures.json │ │ │ ├── AGL_Hugoniot.out │ │ │ ├── AGL_edos_gap_pressure.json │ │ │ ├── AGL_edos_gap_pressure.out │ │ │ ├── AGL_energies_temperature.out │ │ │ ├── AGL_energy.json │ │ │ ├── AGL_energy_structures.json │ │ │ ├── AGL_energy_volume.out │ │ │ ├── AGL_gibbs_energy_pT.out │ │ │ ├── AGL_thermal_properties_temperature.out │ │ │ ├── Ag1Co1O2_ICSD_246157.cif │ │ │ ├── Ag1Co1O2_ICSD_246157_abader.out │ │ │ ├── Ag1Co1O2_ICSD_246157_bandsdata.json.xz │ │ │ ├── Ag1Co1O2_ICSD_246157_corner.cif │ │ │ ├── Ag1Co1O2_ICSD_246157_dosdata.json.xz │ │ │ ├── Ag1Co1O2_ICSD_246157_sconv.cif │ │ │ ├── Ag1Co1O2_ICSD_246157_sconv_corner.cif │ │ │ ├── Ag1Co1O2_ICSD_246157_sprim.cif │ │ │ ├── Ag1Co1O2_ICSD_246157_sprim_corner.cif │ │ │ ├── Ag1Co1O2_ICSD_246157_structure_relax.json │ │ │ ├── Ag1Co1O2_ICSD_246157_structure_relax1.json │ │ │ ├── aflow.ael.out │ │ │ ├── aflow.agl.out │ │ │ ├── aflow.fbc2cf03b9659c90.json │ │ │ ├── aflow.fbc2cf03b9659c90.out │ │ │ ├── aflowlib.json │ │ │ ├── aflowlib.out │ │ │ ├── edata.bands.json │ │ │ ├── edata.bands.out │ │ │ ├── edata.orig.json │ │ │ ├── edata.orig.out │ │ │ ├── edata.relax.json │ │ │ ├── edata.relax.out │ │ │ └── index.php │ ├── aptfim.aptfim │ ├── archive.json │ ├── asr │ │ └── archive_ccdc26c4f32546c5a00ad03a093b73dc.json │ ├── atk │ │ └── Si2.nc │ ├── atomate │ │ └── mp-1 │ │ │ ├── elasticity.json │ │ │ ├── eos.json │ │ │ ├── magnetism.json │ │ │ ├── materials.json │ │ │ ├── surface_properties.json │ │ │ ├── tasks.json │ │ │ └── thermo.json │ ├── band_adf.out │ ├── bigdft │ │ └── n2_output.out │ ├── castep │ │ └── BC2N-Pmm2-Raman.castep │ ├── cp2k │ │ ├── si_bulk8.inp │ │ └── si_bulk8.out │ ├── cpmd │ │ ├── geo_output.out │ │ └── input.inp │ ├── crystal │ │ └── si.out │ ├── dl-poly │ │ ├── CONFIG │ │ ├── CONTROL │ │ ├── HISTORY │ │ └── OUTPUT │ ├── dmol3 │ │ └── h2o.outmol │ ├── elastic │ │ └── diamond │ │ │ ├── Distorted_Parameters │ │ │ ├── Dst01 │ │ │ ├── Dst01_01 │ │ │ │ ├── Dst01_01.in │ │ │ │ └── Dst01_01.out │ │ │ ├── Dst01_02 │ │ │ │ ├── Dst01_02.in │ │ │ │ └── Dst01_02.out │ │ │ ├── Dst01_03 │ │ │ │ ├── Dst01_03.in │ │ │ │ └── Dst01_03.out │ │ │ ├── Dst01_04 │ │ │ │ ├── Dst01_04.in │ │ │ │ └── Dst01_04.out │ │ │ ├── Dst01_05 │ │ │ │ ├── Dst01_05.in │ │ │ │ └── Dst01_05.out │ │ │ ├── Dst01_06 │ │ │ │ ├── Dst01_06.in │ │ │ │ └── Dst01_06.out │ │ │ ├── Dst01_07 │ │ │ │ ├── Dst01_07.in │ │ │ │ └── Dst01_07.out │ │ │ ├── Dst01_08 │ │ │ │ ├── Dst01_08.in │ │ │ │ └── Dst01_08.out │ │ │ ├── Dst01_09 │ │ │ │ ├── Dst01_09.in │ │ │ │ └── Dst01_09.out │ │ │ ├── Dst01_10 │ │ │ │ ├── Dst01_10.in │ │ │ │ └── Dst01_10.out │ │ │ ├── Dst01_11 │ │ │ │ ├── Dst01_11.in │ │ │ │ └── Dst01_11.out │ │ │ ├── Dst01_12 │ │ │ │ ├── Dst01_12.in │ │ │ │ └── Dst01_12.out │ │ │ ├── Dst01_13 │ │ │ │ ├── Dst01_13.in │ │ │ │ └── Dst01_13.out │ │ │ ├── Dst01_14 │ │ │ │ ├── Dst01_14.in │ │ │ │ └── Dst01_14.out │ │ │ ├── Dst01_15 │ │ │ │ ├── Dst01_15.in │ │ │ │ └── Dst01_15.out │ │ │ ├── Dst01_16 │ │ │ │ ├── Dst01_16.in │ │ │ │ └── Dst01_16.out │ │ │ ├── Dst01_17 │ │ │ │ ├── Dst01_17.in │ │ │ │ └── Dst01_17.out │ │ │ ├── Dst01_18 │ │ │ │ ├── Dst01_18.in │ │ │ │ └── Dst01_18.out │ │ │ ├── Dst01_19 │ │ │ │ ├── Dst01_19.in │ │ │ │ └── Dst01_19.out │ │ │ ├── Dst01_20 │ │ │ │ ├── Dst01_20.in │ │ │ │ └── Dst01_20.out │ │ │ ├── Dst01_21 │ │ │ │ ├── Dst01_21.in │ │ │ │ └── Dst01_21.out │ │ │ └── Dst01_Energy.dat │ │ │ ├── Dst02 │ │ │ ├── Dst02_01 │ │ │ │ ├── Dst02_01.in │ │ │ │ └── Dst02_01.out │ │ │ ├── Dst02_02 │ │ │ │ ├── Dst02_02.in │ │ │ │ └── Dst02_02.out │ │ │ ├── Dst02_03 │ │ │ │ ├── Dst02_03.in │ │ │ │ └── Dst02_03.out │ │ │ ├── Dst02_04 │ │ │ │ ├── Dst02_04.in │ │ │ │ └── Dst02_04.out │ │ │ ├── Dst02_05 │ │ │ │ ├── Dst02_05.in │ │ │ │ └── Dst02_05.out │ │ │ ├── Dst02_06 │ │ │ │ ├── Dst02_06.in │ │ │ │ └── Dst02_06.out │ │ │ ├── Dst02_07 │ │ │ │ ├── Dst02_07.in │ │ │ │ └── Dst02_07.out │ │ │ ├── Dst02_08 │ │ │ │ ├── Dst02_08.in │ │ │ │ └── Dst02_08.out │ │ │ ├── Dst02_09 │ │ │ │ ├── Dst02_09.in │ │ │ │ └── Dst02_09.out │ │ │ ├── Dst02_10 │ │ │ │ ├── Dst02_10.in │ │ │ │ └── Dst02_10.out │ │ │ ├── Dst02_11 │ │ │ │ ├── Dst02_11.in │ │ │ │ └── Dst02_11.out │ │ │ ├── Dst02_12 │ │ │ │ ├── Dst02_12.in │ │ │ │ └── Dst02_12.out │ │ │ ├── Dst02_13 │ │ │ │ ├── Dst02_13.in │ │ │ │ └── Dst02_13.out │ │ │ ├── Dst02_14 │ │ │ │ ├── Dst02_14.in │ │ │ │ └── Dst02_14.out │ │ │ ├── Dst02_15 │ │ │ │ ├── Dst02_15.in │ │ │ │ └── Dst02_15.out │ │ │ ├── Dst02_16 │ │ │ │ ├── Dst02_16.in │ │ │ │ └── Dst02_16.out │ │ │ ├── Dst02_17 │ │ │ │ ├── Dst02_17.in │ │ │ │ └── Dst02_17.out │ │ │ ├── Dst02_18 │ │ │ │ ├── Dst02_18.in │ │ │ │ └── Dst02_18.out │ │ │ ├── Dst02_19 │ │ │ │ ├── Dst02_19.in │ │ │ │ └── Dst02_19.out │ │ │ ├── Dst02_20 │ │ │ │ ├── Dst02_20.in │ │ │ │ └── Dst02_20.out │ │ │ ├── Dst02_21 │ │ │ │ ├── Dst02_21.in │ │ │ │ └── Dst02_21.out │ │ │ └── Dst02_Energy.dat │ │ │ ├── Dst03 │ │ │ ├── Dst03_01 │ │ │ │ ├── Dst03_01.in │ │ │ │ └── Dst03_01.out │ │ │ ├── Dst03_02 │ │ │ │ ├── Dst03_02.in │ │ │ │ └── Dst03_02.out │ │ │ ├── Dst03_03 │ │ │ │ ├── Dst03_03.in │ │ │ │ └── Dst03_03.out │ │ │ ├── Dst03_04 │ │ │ │ ├── Dst03_04.in │ │ │ │ └── Dst03_04.out │ │ │ ├── Dst03_05 │ │ │ │ ├── Dst03_05.in │ │ │ │ └── Dst03_05.out │ │ │ ├── Dst03_06 │ │ │ │ ├── Dst03_06.in │ │ │ │ └── Dst03_06.out │ │ │ ├── Dst03_07 │ │ │ │ ├── Dst03_07.in │ │ │ │ └── Dst03_07.out │ │ │ ├── Dst03_08 │ │ │ │ ├── Dst03_08.in │ │ │ │ └── Dst03_08.out │ │ │ ├── Dst03_09 │ │ │ │ ├── Dst03_09.in │ │ │ │ └── Dst03_09.out │ │ │ ├── Dst03_10 │ │ │ │ ├── Dst03_10.in │ │ │ │ └── Dst03_10.out │ │ │ ├── Dst03_11 │ │ │ │ ├── Dst03_11.in │ │ │ │ └── Dst03_11.out │ │ │ ├── Dst03_12 │ │ │ │ ├── Dst03_12.in │ │ │ │ └── Dst03_12.out │ │ │ ├── Dst03_13 │ │ │ │ ├── Dst03_13.in │ │ │ │ └── Dst03_13.out │ │ │ ├── Dst03_14 │ │ │ │ ├── Dst03_14.in │ │ │ │ └── Dst03_14.out │ │ │ ├── Dst03_15 │ │ │ │ ├── Dst03_15.in │ │ │ │ └── Dst03_15.out │ │ │ ├── Dst03_16 │ │ │ │ ├── Dst03_16.in │ │ │ │ └── Dst03_16.out │ │ │ ├── Dst03_17 │ │ │ │ ├── Dst03_17.in │ │ │ │ └── Dst03_17.out │ │ │ ├── Dst03_18 │ │ │ │ ├── Dst06_18.in │ │ │ │ └── Dst06_18.out │ │ │ ├── Dst03_19 │ │ │ │ ├── Dst03_19.in │ │ │ │ └── Dst03_19.out │ │ │ ├── Dst03_20 │ │ │ │ ├── Dst03_20.in │ │ │ │ └── Dst03_20.out │ │ │ ├── Dst03_21 │ │ │ │ ├── Dst03_21.in │ │ │ │ └── Dst03_21.out │ │ │ └── Dst03_Energy.dat │ │ │ ├── ElaStic_2nd.in │ │ │ ├── ElaStic_2nd.out │ │ │ ├── ElaStic_PW.in │ │ │ ├── Energy-vs-Strain │ │ │ ├── Dst01_CVe.agr │ │ │ ├── Dst01_CVe.dat │ │ │ ├── Dst01_Energy.dat │ │ │ ├── Dst01_ddE.agr │ │ │ ├── Dst01_ddE.dat │ │ │ ├── Dst02_CVe.agr │ │ │ ├── Dst02_CVe.dat │ │ │ ├── Dst02_Energy.dat │ │ │ ├── Dst02_ddE.agr │ │ │ ├── Dst02_ddE.dat │ │ │ ├── Dst03_CVe.agr │ │ │ ├── Dst03_CVe.dat │ │ │ ├── Dst03_Energy.dat │ │ │ ├── Dst03_ddE.agr │ │ │ ├── Dst03_ddE.dat │ │ │ ├── ElaStic_2nd.out │ │ │ ├── Grace_CV2E.par │ │ │ └── Grace_ddE.par │ │ │ ├── INFO_ElaStic │ │ │ ├── Structures_ESPRESSO │ │ │ ├── Dst01_01.in │ │ │ ├── Dst01_02.in │ │ │ ├── Dst01_03.in │ │ │ ├── Dst01_04.in │ │ │ ├── Dst01_05.in │ │ │ ├── Dst01_06.in │ │ │ ├── Dst01_07.in │ │ │ ├── Dst01_08.in │ │ │ ├── Dst01_09.in │ │ │ ├── Dst01_10.in │ │ │ ├── Dst01_11.in │ │ │ ├── Dst01_12.in │ │ │ ├── Dst01_13.in │ │ │ ├── Dst01_14.in │ │ │ ├── Dst01_15.in │ │ │ ├── Dst01_16.in │ │ │ ├── Dst01_17.in │ │ │ ├── Dst01_18.in │ │ │ ├── Dst01_19.in │ │ │ ├── Dst01_20.in │ │ │ ├── Dst01_21.in │ │ │ ├── Dst02_01.in │ │ │ ├── Dst02_02.in │ │ │ ├── Dst02_03.in │ │ │ ├── Dst02_04.in │ │ │ ├── Dst02_05.in │ │ │ ├── Dst02_06.in │ │ │ ├── Dst02_07.in │ │ │ ├── Dst02_08.in │ │ │ ├── Dst02_09.in │ │ │ ├── Dst02_10.in │ │ │ ├── Dst02_11.in │ │ │ ├── Dst02_12.in │ │ │ ├── Dst02_13.in │ │ │ ├── Dst02_14.in │ │ │ ├── Dst02_15.in │ │ │ ├── Dst02_16.in │ │ │ ├── Dst02_17.in │ │ │ ├── Dst02_18.in │ │ │ ├── Dst02_19.in │ │ │ ├── Dst02_20.in │ │ │ ├── Dst02_21.in │ │ │ ├── Dst03_01.in │ │ │ ├── Dst03_02.in │ │ │ ├── Dst03_03.in │ │ │ ├── Dst03_04.in │ │ │ ├── Dst03_05.in │ │ │ ├── Dst03_06.in │ │ │ ├── Dst03_07.in │ │ │ ├── Dst03_08.in │ │ │ ├── Dst03_09.in │ │ │ ├── Dst03_10.in │ │ │ ├── Dst03_11.in │ │ │ ├── Dst03_12.in │ │ │ ├── Dst03_13.in │ │ │ ├── Dst03_14.in │ │ │ ├── Dst03_15.in │ │ │ ├── Dst03_16.in │ │ │ ├── Dst03_17.in │ │ │ ├── Dst03_18.in │ │ │ ├── Dst03_19.in │ │ │ ├── Dst03_20.in │ │ │ └── Dst03_21.in │ │ │ └── sgroup.out │ ├── elk │ │ └── Al │ │ │ ├── DTOTENERGY.OUT │ │ │ ├── EFERMI.OUT │ │ │ ├── EIGVAL.OUT │ │ │ ├── EQATOMS.OUT │ │ │ ├── EVALCORE.OUT │ │ │ ├── EVALFV.OUT │ │ │ ├── EVALSV.OUT │ │ │ ├── EVECFV.OUT │ │ │ ├── EVECSV.OUT │ │ │ ├── FERMIDOS.OUT │ │ │ ├── GAP.OUT │ │ │ ├── GEOMETRY.OUT │ │ │ ├── IADIST.OUT │ │ │ ├── INFO.OUT │ │ │ ├── INFO.OUT.annotate │ │ │ ├── KPOINTS.OUT │ │ │ ├── LATTICE.OUT │ │ │ ├── LINENGY.OUT │ │ │ ├── OCCSV.OUT │ │ │ ├── RMSDVS.OUT │ │ │ ├── STATE.OUT │ │ │ ├── SYMCRYS.OUT │ │ │ ├── SYMLAT.OUT │ │ │ ├── SYMSITE.OUT │ │ │ ├── TOTENERGY.OUT │ │ │ └── elk.in │ ├── exciting │ │ ├── Ag │ │ │ ├── Ag.xml │ │ │ └── INFO.OUT │ │ ├── GW │ │ │ ├── INFO.OUT │ │ │ └── Si.xml │ │ └── nitrogen │ │ │ ├── C.xml │ │ │ ├── INFO.OUT_carbon │ │ │ ├── INFO.OUT_nitrogen │ │ │ └── N.xml │ ├── fhi-aims │ │ └── aims.out │ ├── fhi-aims_compressed │ │ └── aims.out.gz │ ├── fhi-vibes │ │ └── molecular_dynamics.nc │ ├── fleur │ │ ├── enpara │ │ ├── inp │ │ ├── inp.xml │ │ ├── kpts │ │ ├── out │ │ ├── out-forces.xml │ │ ├── out.xml │ │ └── sym.out │ ├── gamess │ │ ├── exam01.inp │ │ └── exam01.out │ ├── gaussian │ │ └── aniline.out │ ├── gpaw │ │ └── Fe2.gpw │ ├── gpaw2 │ │ ├── H2_lcao.gpw2 │ │ └── gs_ulm.gpw │ ├── gromacs │ │ ├── fe_test │ │ │ ├── conf.gro │ │ │ ├── confout.gro │ │ │ ├── dhdl.xvg │ │ │ ├── ener.edr │ │ │ ├── grompp.err │ │ │ ├── grompp.mdp │ │ │ ├── grompp.out │ │ │ ├── mdout.mdp │ │ │ ├── mdrun.out │ │ │ ├── reference_d.edr │ │ │ ├── reference_d.tpr │ │ │ ├── reference_d.trr │ │ │ ├── reference_d.warn │ │ │ ├── reference_s.edr │ │ │ ├── reference_s.tpr │ │ │ ├── reference_s.trr │ │ │ ├── reference_s.warn │ │ │ ├── state.cpt │ │ │ ├── state_prev.cpt │ │ │ ├── topol.top │ │ │ ├── topol.tpr │ │ │ └── traj.trr │ │ ├── protein_fsfg │ │ │ ├── nvt.cpt │ │ │ ├── nvt.edr │ │ │ ├── nvt.gro │ │ │ ├── nvt.mdp │ │ │ ├── nvt.tpr │ │ │ ├── nvt.trr │ │ │ └── nvt_prev.cpt │ │ └── protein_small_nowater │ │ │ ├── confout.gro │ │ │ ├── ener.edr │ │ │ ├── md.log │ │ │ ├── mdout.mdp │ │ │ ├── protein_small_nowater.gro │ │ │ ├── protein_small_nowater.mdp │ │ │ ├── protein_small_nowater.top │ │ │ ├── protein_small_nowater.tpr │ │ │ ├── protein_small_nowater.trr │ │ │ ├── state.cpt │ │ │ └── state_prev.cpt │ ├── gulp │ │ └── example6.got │ ├── lammps │ │ └── hexane_cyclohexane │ │ │ ├── data.hexane_cyclohexane │ │ │ ├── hexane_cyclohexane_nvt_20ps.lammpstrj │ │ │ ├── in.hexane_cyclohexane_nvt │ │ │ ├── log.hexane_cyclohexane_nvt │ │ │ └── log.hexane_cyclohexane_nvt-thermo_style_multi │ ├── lib-atoms │ │ ├── gp.xml │ │ └── gp.xml.sparseX.GAP_2013_5_30_60_14_20_28_9431 │ ├── lobster │ │ └── NaCl │ │ │ ├── CHARGE.lobster │ │ │ ├── COHPCAR.lobster │ │ │ ├── CONTCAR │ │ │ ├── COOPCAR.lobster │ │ │ ├── DOSCAR.lobster │ │ │ ├── GROSSPOP.lobster │ │ │ ├── IBZKPT │ │ │ ├── ICOHPLIST.lobster │ │ │ ├── ICOOPLIST.lobster │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── OUTCAR │ │ │ ├── RMSp.lobster │ │ │ ├── lobsterin │ │ │ ├── lobsterout │ │ │ └── vasprun.xml │ ├── match_test │ │ ├── vasprun.xml │ │ ├── vasprun.xml.bands │ │ ├── vasprun.xml.relax2 │ │ └── vasprun.xml.static │ ├── molcas │ │ ├── .gitignore │ │ └── test000.input.out │ ├── mpes.meta │ ├── nwchem │ │ └── single_point │ │ │ └── output.out │ ├── octopus │ │ ├── exec │ │ │ ├── messages │ │ │ ├── oct-status-finished │ │ │ └── parser.log │ │ ├── inp │ │ ├── static │ │ │ ├── convergence │ │ │ ├── density.xsf │ │ │ ├── forces.xsf │ │ │ ├── info │ │ │ ├── v0.xsf │ │ │ ├── vh.xsf │ │ │ ├── vks.xsf │ │ │ ├── vxc.xsf │ │ │ ├── wf-st0001.xsf │ │ │ ├── wf-st0002.xsf │ │ │ ├── wf-st0003.xsf │ │ │ └── wf-st0004.xsf │ │ └── stdout.txt │ ├── onetep │ │ ├── fluor │ │ │ ├── 12-difluoroethane.dat │ │ │ └── 12-difluoroethane.out │ │ └── single_point_2.out │ ├── orca │ │ └── orca3dot2706823.out │ ├── phonopy │ │ ├── control.in │ │ ├── geometry.in │ │ └── phonopy-FHI-aims-displacement-01 │ │ │ ├── aims.sub │ │ │ ├── aims.sub.o449118 │ │ │ ├── aims.sub.po449118 │ │ │ ├── control.in │ │ │ ├── geometry.in │ │ │ └── phonopy-FHI-aims-displacement-01.out │ ├── psi4 │ │ └── adc1 │ │ │ └── output.ref │ ├── qbox │ │ └── 01_h2ogs.r │ ├── quantum-espresso │ │ └── benchmark.out │ ├── random_0 │ ├── siesta │ │ └── Fe │ │ │ ├── 0_NORMAL_EXIT │ │ │ ├── BASIS_ENTHALPY │ │ │ ├── BASIS_HARRIS_ENTHALPY │ │ │ ├── CLOCK │ │ │ ├── FORCE_STRESS │ │ │ ├── Fe.BONDS │ │ │ ├── Fe.BONDS_FINAL │ │ │ ├── Fe.DM │ │ │ ├── Fe.EIG │ │ │ ├── Fe.FA │ │ │ ├── Fe.KP │ │ │ ├── Fe.ORB_INDX │ │ │ ├── Fe.STRUCT_OUT │ │ │ ├── Fe.XV │ │ │ ├── Fe.alloc │ │ │ ├── Fe.bands │ │ │ ├── Fe.fdf │ │ │ ├── Fe.ion │ │ │ ├── Fe.ion.xml │ │ │ ├── Fe.psf │ │ │ ├── Fe.sh │ │ │ ├── Fe.times │ │ │ ├── Fe.xml │ │ │ ├── INPUT_TMP.24285 │ │ │ ├── NON_TRIMMED_KP_LIST │ │ │ ├── OCCS │ │ │ ├── TIMES │ │ │ ├── err.out.log │ │ │ ├── fdf-24349.log │ │ │ ├── out │ │ │ └── out.log │ ├── skeleton │ │ └── example.metadata.json │ ├── tabular │ │ ├── Test.xlsx │ │ └── my_schema.archive.yaml │ ├── turbomole │ │ └── acrolein.out │ ├── vasp │ │ ├── broken.xml │ │ ├── vasp.xml │ │ └── vasp_dos.xml │ ├── vasp_compressed │ │ └── vasp.xml.gz │ ├── vasp_not_outcar │ │ └── vasp.xml │ ├── vasp_outcar │ │ ├── OUTCAR │ │ └── OUTCAR_broken │ ├── wien2k │ │ ├── AlN │ │ │ ├── AlN_ZB.scf │ │ │ ├── AlN_ZB.struct │ │ │ └── alternative.scfx │ │ └── alternative_without_mainfile │ │ │ ├── AlN_ZB.struct │ │ │ └── alternative.scfx │ ├── xps │ │ └── multiple_channels.xy │ └── yambo │ │ └── hBN │ │ ├── SAVE │ │ └── ns.db1 │ │ └── r-10b_1Ry_HF_and_locXC_gw0_em1d_ppa ├── parsing │ └── file_parser │ │ ├── test.h5 │ │ └── test.xml ├── proc │ ├── POTCAR │ ├── POTCAR.gz │ ├── POTCAR.xz │ ├── empty.zip │ ├── example_upload │ │ ├── a.txt │ │ └── a │ │ │ └── b.txt │ ├── example_vasp_with_binary.zip │ ├── examples_corrupt_zip.zip │ ├── examples_phonopy.zip │ ├── examples_phonopy │ │ └── phonopy │ │ │ ├── control.in │ │ │ ├── geometry.in │ │ │ └── phonopy-FHI-aims-displacement-01 │ │ │ ├── aims.sub │ │ │ ├── aims.sub.o449118 │ │ │ ├── aims.sub.po449118 │ │ │ ├── control.in │ │ │ ├── geometry.in │ │ │ └── phonopy-FHI-aims-displacement-01.out │ ├── examples_qcms.zip │ ├── examples_template.zip │ ├── examples_template │ │ ├── 1.aux │ │ ├── 2.aux │ │ ├── 3.aux │ │ ├── 4.aux │ │ └── template.json │ ├── examples_vasp.zip │ ├── nested.zip │ ├── skip_matching.zip │ ├── templates │ │ ├── different_atoms │ │ │ └── template.json │ │ ├── template.json │ │ ├── template_tworuns.json │ │ ├── unparsable │ │ │ └── template.json │ │ └── with_warning_template.json │ ├── vasp.potcar.zip │ └── with_raw_id.zip ├── schemas │ └── nomadschemaexample │ │ ├── __init__.py │ │ ├── nomad_plugin.yaml │ │ └── schema.py ├── templates │ └── template.json └── test_examples.py ├── datamodel ├── metainfo │ ├── eln │ │ ├── __init__.py │ │ ├── test_h5_general_parser.py │ │ ├── test_structure_file.py │ │ └── test_system.py │ ├── test_annotations.py │ ├── test_basesections.py │ ├── test_plotly.py │ └── test_substance.py ├── test_context.py ├── test_data.py ├── test_datamodel.py ├── test_hdf5.py ├── test_metadata.py └── test_schema.py ├── examples ├── test_archive_query.py ├── test_docs.py └── test_examples.py ├── fixtures ├── __init__.py ├── data.py ├── group_uploads.py ├── groups.py ├── infrastructure.py ├── mails.py └── users.py ├── graph ├── __init__.py ├── test_definition_reader.py └── test_graph_reader.py ├── metainfo ├── __init__.py ├── test_attributes.py ├── test_data_frames.py ├── test_data_type.py ├── test_elasticsearch_extension.py ├── test_full_storage_quantity.py ├── test_hash_id.py ├── test_metainfo.py ├── test_mongodb_extension.py ├── test_package.py ├── test_quantities.py ├── test_references.py ├── test_sections.py ├── test_to_dict.py └── test_yaml_schema.py ├── normalizing ├── __init__.py ├── conftest.py ├── test_entry_type_and_name.py ├── test_material.py ├── test_metainfo.py ├── test_method.py ├── test_method_integration.py ├── test_optimade.py ├── test_properties.py └── test_topology.py ├── parsing ├── __init__.py ├── test_archive_parser.py ├── test_file_parser.py ├── test_mapping_parser.py ├── test_parsing.py └── test_tabular.py ├── processing ├── __init__.py ├── test_data.py ├── test_edit_metadata.py └── test_rfc3161.py ├── states ├── __init__.py ├── archives │ ├── create_archives.py │ └── dft.json ├── entry.py ├── groups.py ├── search.py └── uploads.py ├── test_atomutils.py ├── test_cli.py ├── test_client.py ├── test_common.py ├── test_config.py ├── test_doi.py ├── test_files.py ├── test_infrastructure.py ├── test_logtransfer.py ├── test_search.py ├── test_test.py ├── test_utils.py ├── utils.py ├── variables.py └── workflows ├── __init__.py ├── test_utils.py ├── test_workflow_integration.py 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