From 8d2e2143de76a091f4659e740bb01d404d3430dd Mon Sep 17 00:00:00 2001 From: Adam Fekete Date: Tue, 15 Oct 2024 19:43:10 +0200 Subject: [PATCH] update schema --- notebooks/arise.archive.json | 2 +- notebooks/atomic-features.archive.json | 2 +- notebooks/clustering-tutorial.archive.json | 2 +- notebooks/cmlkit.archive.json | 2 +- notebooks/co2-sgd-tutorial.archive.json | 2 +- notebooks/compressed-sensing.archive.json | 2 +- notebooks/convolutional-nn.archive.json | 2 +- notebooks/decision-tree.archive.json | 2 +- notebooks/descriptor-role.archive.json | 2 +- .../domain-of-applicability.archive.json | 2 +- notebooks/dos-similarity-search.archive.json | 2 +- notebooks/error-estimates.archive.json | 2 +- notebooks/exploratory-analysis.archive.json | 2 +- notebooks/gap-si-surface.archive.json | 2 +- notebooks/grain-boundaries.archive.json | 2 +- notebooks/hierarchical-sisso.archive.json | 2 +- notebooks/kaggle-competition.archive.json | 2 +- notebooks/krr4mat.archive.json | 2 +- notebooks/nn-regression.archive.json | 2 +- .../perovskite-tolerance-factor.archive.json | 2 +- notebooks/query-nomad-archive.archive.json | 2 +- ...ys-oxygen-reduction-evolution.archive.json | 2 +- .../sgd-propylene-oxidation-hte.archive.json | 2 +- notebooks/soap-atomic-charges.archive.json | 2 +- notebooks/tcmi.archive.json | 2 +- notebooks/tetradymite-PRM2020.archive.json | 2 +- notebooks/tutorial_stats.ipynb | 4 +- src/nomad_aitoolkit/apps/__init__.py | 86 +++++++------------ 28 files changed, 60 insertions(+), 82 deletions(-) diff --git a/notebooks/arise.archive.json b/notebooks/arise.archive.json index b91fa1d..4a969db 100644 --- a/notebooks/arise.archive.json +++ b/notebooks/arise.archive.json @@ -34,7 +34,7 @@ "name": "SOAP" } ], - "systems": [ + "applications": [ { "name": "Grain boundaries" }, diff --git a/notebooks/atomic-features.archive.json b/notebooks/atomic-features.archive.json index 8e46e44..d3a4d23 100644 --- a/notebooks/atomic-features.archive.json +++ b/notebooks/atomic-features.archive.json @@ -10,7 +10,7 @@ "name": "" } ], - "systems": [ + "applications": [ { "name": "Atoms" } diff --git a/notebooks/clustering-tutorial.archive.json b/notebooks/clustering-tutorial.archive.json index 5102135..ccfb8cb 100644 --- a/notebooks/clustering-tutorial.archive.json +++ b/notebooks/clustering-tutorial.archive.json @@ -25,7 +25,7 @@ "name": "HDBSCAN" } ], - "systems": [ + "applications": [ { "name": "Synthetic data" } diff --git a/notebooks/cmlkit.archive.json b/notebooks/cmlkit.archive.json index c2e0297..328434e 100644 --- a/notebooks/cmlkit.archive.json +++ b/notebooks/cmlkit.archive.json @@ -25,7 +25,7 @@ "name": "Symmetry functions" } ], - "systems": [ + "applications": [ { "name": "Transparent conducting oxides" } diff --git a/notebooks/co2-sgd-tutorial.archive.json b/notebooks/co2-sgd-tutorial.archive.json index 7bcff79..320d37f 100644 --- a/notebooks/co2-sgd-tutorial.archive.json +++ b/notebooks/co2-sgd-tutorial.archive.json @@ -13,7 +13,7 @@ "name": "Decision tree" } ], - "systems": [ + "applications": [ { "name": "CO2 activation" }, diff --git a/notebooks/compressed-sensing.archive.json b/notebooks/compressed-sensing.archive.json index 6a8c438..f5acc9d 100644 --- a/notebooks/compressed-sensing.archive.json +++ b/notebooks/compressed-sensing.archive.json @@ -34,7 +34,7 @@ "name": "Atomic features" } ], - "systems": [ + "applications": [ { "name": "Octet binaries" } diff --git a/notebooks/convolutional-nn.archive.json b/notebooks/convolutional-nn.archive.json index e5f1780..ae42d48 100644 --- a/notebooks/convolutional-nn.archive.json +++ b/notebooks/convolutional-nn.archive.json @@ -22,7 +22,7 @@ "name": "Attentive response map" } ], - "systems": [ + "applications": [ { "name": "Images" } diff --git a/notebooks/decision-tree.archive.json b/notebooks/decision-tree.archive.json index 3422e63..9cdf1c6 100644 --- a/notebooks/decision-tree.archive.json +++ b/notebooks/decision-tree.archive.json @@ -28,7 +28,7 @@ "name": "Atomic features" } ], - "systems": [ + "applications": [ { "name": "Images" }, diff --git a/notebooks/descriptor-role.archive.json b/notebooks/descriptor-role.archive.json index b7e5e4f..f07ff00 100644 --- a/notebooks/descriptor-role.archive.json +++ b/notebooks/descriptor-role.archive.json @@ -22,7 +22,7 @@ "name": "Atomic features" } ], - "systems": [ + "applications": [ { "name": "Octet binaries" }, diff --git a/notebooks/domain-of-applicability.archive.json b/notebooks/domain-of-applicability.archive.json index 76d4322..e625060 100644 --- a/notebooks/domain-of-applicability.archive.json +++ b/notebooks/domain-of-applicability.archive.json @@ -28,7 +28,7 @@ "name": "n-gram" } ], - "systems": [ + "applications": [ { "name": "Transparent conducting oxides" } diff --git a/notebooks/dos-similarity-search.archive.json b/notebooks/dos-similarity-search.archive.json index 9107487..26252be 100644 --- a/notebooks/dos-similarity-search.archive.json +++ b/notebooks/dos-similarity-search.archive.json @@ -13,7 +13,7 @@ "name": "Fingerprint" } ], - "systems": [ + "applications": [ { "name": "Binaries" }, diff --git a/notebooks/error-estimates.archive.json b/notebooks/error-estimates.archive.json index 17aee0c..56de27b 100644 --- a/notebooks/error-estimates.archive.json +++ b/notebooks/error-estimates.archive.json @@ -16,7 +16,7 @@ "name": "Linear least-squares regression" } ], - "systems": [ + "applications": [ { "name": "Binaries" }, diff --git a/notebooks/exploratory-analysis.archive.json b/notebooks/exploratory-analysis.archive.json index c20e8bc..fbdbff8 100644 --- a/notebooks/exploratory-analysis.archive.json +++ b/notebooks/exploratory-analysis.archive.json @@ -37,7 +37,7 @@ "name": "MDS" } ], - "systems": [ + "applications": [ { "name": "Octet binaries" } diff --git a/notebooks/gap-si-surface.archive.json b/notebooks/gap-si-surface.archive.json index 305481e..005a1d6 100644 --- a/notebooks/gap-si-surface.archive.json +++ b/notebooks/gap-si-surface.archive.json @@ -25,7 +25,7 @@ "name": "Gaussian approximation potentials (GAP)" } ], - "systems": [ + "applications": [ { "name": "Silicon" }, diff --git a/notebooks/grain-boundaries.archive.json b/notebooks/grain-boundaries.archive.json index 1fa6aed..02b0e82 100644 --- a/notebooks/grain-boundaries.archive.json +++ b/notebooks/grain-boundaries.archive.json @@ -25,7 +25,7 @@ "name": "Gaussian mixture" } ], - "systems": [ + "applications": [ { "name": "Iron" }, diff --git a/notebooks/hierarchical-sisso.archive.json b/notebooks/hierarchical-sisso.archive.json index 83f24c2..1876b64 100644 --- a/notebooks/hierarchical-sisso.archive.json +++ b/notebooks/hierarchical-sisso.archive.json @@ -28,7 +28,7 @@ "name": "Atomic features" } ], - "systems": [ + "applications": [ { "name": "Bulk properties" }, diff --git a/notebooks/kaggle-competition.archive.json b/notebooks/kaggle-competition.archive.json index 3c32daf..07fffb8 100644 --- a/notebooks/kaggle-competition.archive.json +++ b/notebooks/kaggle-competition.archive.json @@ -25,7 +25,7 @@ "name": "n-gram" } ], - "systems": [ + "applications": [ { "name": "Transparent conducting oxides" } diff --git a/notebooks/krr4mat.archive.json b/notebooks/krr4mat.archive.json index f3b74e5..5dfee42 100644 --- a/notebooks/krr4mat.archive.json +++ b/notebooks/krr4mat.archive.json @@ -19,7 +19,7 @@ "name": "SOAP" } ], - "systems": [ + "applications": [ { "name": "Transparent conducting oxides" } diff --git a/notebooks/nn-regression.archive.json b/notebooks/nn-regression.archive.json index 2e41a2a..2bbcabb 100644 --- a/notebooks/nn-regression.archive.json +++ b/notebooks/nn-regression.archive.json @@ -22,7 +22,7 @@ "name": "Atomic features" } ], - "systems": [ + "applications": [ { "name": "Inorganic compounds" }, diff --git a/notebooks/perovskite-tolerance-factor.archive.json b/notebooks/perovskite-tolerance-factor.archive.json index cce794c..367e75a 100644 --- a/notebooks/perovskite-tolerance-factor.archive.json +++ b/notebooks/perovskite-tolerance-factor.archive.json @@ -31,7 +31,7 @@ "name": "Atomic features" } ], - "systems": [ + "applications": [ { "name": "Perovskites" } diff --git a/notebooks/query-nomad-archive.archive.json b/notebooks/query-nomad-archive.archive.json index f2a001a..563142c 100644 --- a/notebooks/query-nomad-archive.archive.json +++ b/notebooks/query-nomad-archive.archive.json @@ -25,7 +25,7 @@ "name": "Random forest" } ], - "systems": [ + "applications": [ { "name": "Ternaries" } diff --git a/notebooks/sgd-alloys-oxygen-reduction-evolution.archive.json b/notebooks/sgd-alloys-oxygen-reduction-evolution.archive.json index e6ea92c..b608e17 100644 --- a/notebooks/sgd-alloys-oxygen-reduction-evolution.archive.json +++ b/notebooks/sgd-alloys-oxygen-reduction-evolution.archive.json @@ -13,7 +13,7 @@ "name": "Decision tree" } ], - "systems": [ + "applications": [ { "name": "Heterogeneous catalysis" }, diff --git a/notebooks/sgd-propylene-oxidation-hte.archive.json b/notebooks/sgd-propylene-oxidation-hte.archive.json index e97b7b0..ca79666 100644 --- a/notebooks/sgd-propylene-oxidation-hte.archive.json +++ b/notebooks/sgd-propylene-oxidation-hte.archive.json @@ -10,7 +10,7 @@ "name": "Subgroup discovery" } ], - "systems": [ + "applications": [ { "name": "Heterogeneous catalysis" } diff --git a/notebooks/soap-atomic-charges.archive.json b/notebooks/soap-atomic-charges.archive.json index e5bf849..896662f 100644 --- a/notebooks/soap-atomic-charges.archive.json +++ b/notebooks/soap-atomic-charges.archive.json @@ -22,7 +22,7 @@ "name": "SOAP" } ], - "systems": [ + "applications": [ { "name": "GDB molecular database" }, diff --git a/notebooks/tcmi.archive.json b/notebooks/tcmi.archive.json index 06ce148..4c304cf 100644 --- a/notebooks/tcmi.archive.json +++ b/notebooks/tcmi.archive.json @@ -31,7 +31,7 @@ "name": "TCMI" } ], - "systems": [ + "applications": [ { "name": "Synthetic data" }, diff --git a/notebooks/tetradymite-PRM2020.archive.json b/notebooks/tetradymite-PRM2020.archive.json index eb8ff80..c1dcffc 100644 --- a/notebooks/tetradymite-PRM2020.archive.json +++ b/notebooks/tetradymite-PRM2020.archive.json @@ -25,7 +25,7 @@ "name": "SISSO" } ], - "systems": [ + "applications": [ { "name": "Tetradymites" }, diff --git a/notebooks/tutorial_stats.ipynb b/notebooks/tutorial_stats.ipynb index fc4ba55..bdf3c82 100644 --- a/notebooks/tutorial_stats.ipynb +++ b/notebooks/tutorial_stats.ipynb @@ -341,7 +341,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 12, "metadata": {}, "outputs": [], "source": [ @@ -354,7 +354,7 @@ "\n", " 'category': map_categories[tutorial['labels']['category'][0]],\n", " 'methods': [ {'name': v } for v in tutorial['labels']['ai_methods'] ],\n", - " 'application': [ {'name': v } for v in tutorial['labels']['application_system'] ],\n", + " 'applications': [ {'name': v } for v in tutorial['labels']['application_system'] ],\n", " 'platform': 'Python'\n", " }\n", "\n", diff --git a/src/nomad_aitoolkit/apps/__init__.py b/src/nomad_aitoolkit/apps/__init__.py index feb6efd..9a44aef 100644 --- a/src/nomad_aitoolkit/apps/__init__.py +++ b/src/nomad_aitoolkit/apps/__init__.py @@ -2,11 +2,9 @@ from nomad.config import _plugins from nomad.config.models.plugins import AppEntryPoint from nomad.config.models.ui import ( - AlignEnum, App, BreakpointEnum, Column, - Columns, Dashboard, FilterMenu, FilterMenus, @@ -15,7 +13,6 @@ Format, Layout, ModeEnum, - RowActions, RowActionURL, RowDetails, Rows, @@ -60,42 +57,26 @@ # exclude=['*#nomad.datamodel.metainfo.eln.BasicEln'], ), filters_locked=filters_locked, - columns=Columns( - include=[ - 'entry_id', - 'entry_type', - 'authors', - 'data.name#nomad_aitoolkit.schema.AIToolkitNotebook', - 'data.category#nomad_aitoolkit.schema.AIToolkitNotebook', - 'data.platform#nomad_aitoolkit.schema.AIToolkitNotebook', - 'data.date#nomad_aitoolkit.schema.AIToolkitNotebook', - ], - selected=[ - 'data.name#nomad_aitoolkit.schema.AIToolkitNotebook', - 'authors', - 'data.category#nomad_aitoolkit.schema.AIToolkitNotebook', - 'data.date#nomad_aitoolkit.schema.AIToolkitNotebook', - ], - options={ - 'entry_id': Column(), - 'entry_type': Column(label='Entry type', align=AlignEnum.LEFT), - 'authors': Column(label='Authors', align=AlignEnum.LEFT), - 'data.name#nomad_aitoolkit.schema.AIToolkitNotebook': Column( - label='Name', align=AlignEnum.LEFT - ), - 'data.category#nomad_aitoolkit.schema.AIToolkitNotebook': Column( - label='Category' - ), - 'data.platform#nomad_aitoolkit.schema.AIToolkitNotebook': Column( - label='Platform', align=AlignEnum.LEFT - ), - 'data.date#nomad_aitoolkit.schema.AIToolkitNotebook': Column( - label='Last update', - align=AlignEnum.LEFT, - format=Format(mode=ModeEnum.DATE), - ), - }, - ), + columns=[ + Column( + quantity='data.name#nomad_aitoolkit.schema.AIToolkitNotebook', + selected=True, + ), + Column( + quantity='data.category#nomad_aitoolkit.schema.AIToolkitNotebook', + selected=True, + ), + Column( + quantity='data.date#nomad_aitoolkit.schema.AIToolkitNotebook', + label='Upload time', + selected=True, + format=Format(mode=ModeEnum.DATE), + ), + Column(quantity='entry_id'), + Column(quantity='entry_type'), + Column(quantity='authors'), + Column(quantity='data.platform#nomad_aitoolkit.schema.AIToolkitNotebook'), + ], filter_menus=FilterMenus( options={ 'custom_quantities': FilterMenu( @@ -148,21 +129,18 @@ ] ), rows=Rows( - actions=RowActions( - enabled=True, - options={ - 'launch': RowActionURL( - type='url', - path="data.references[?kind=='hub'].uri", - description='Launch Jupyter notebook', - ), - 'repository': RowActionURL( - type='downloadurl', - path="data.references[?kind=='repository'].uri", - description='Link to the repository', - ), - }, - ), + actions=[ + RowActionURL( + path="data.references[?kind=='repository'].uri", + description='Go to the repository', + icon='file_download', + ), + RowActionURL( + path="data.references[?kind=='hub'].uri", + description='Launch Jupyter notebook', + icon='launch', + ), + ], details=RowDetails(enabled=True), selection=RowSelection(enabled=True), ),