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Add app (#1)
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* add app

* update app test

* change inset yaml file

* set exceptions for ruff linting line too long
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@schumannj
schumannj authored Jul 23, 2024
1 parent aaa3d7b commit 69d17fe
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25 changes: 6 additions & 19 deletions src/nomad_catalysis/apps/__init__.py
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from nomad.config.models.plugins import AppEntryPoint
from nomad.config.models.ui import App, Column, Columns, FilterMenu, FilterMenus

from nomad_catalysis.apps.heterogeneous_catalysis_app import heterogeneous_catalysis_app

myapp = AppEntryPoint(
name='MyApp',
description='App defined using the new plugin mechanism.',
app=App(
label='MyApp',
path='myapp',
category='simulation',
columns=Columns(
selected=['entry_id'],
options={
'entry_id': Column(),
},
),
filter_menus=FilterMenus(
options={
'material': FilterMenu(label='Material'),
}
),
),
name='Catalysis App',
description="""
This app allows you to search **heterogeneous catalysis data** within NOMAD.
""",
app=heterogeneous_catalysis_app
)
298 changes: 298 additions & 0 deletions src/nomad_catalysis/apps/heterogeneous_catalysis_app.py
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import yaml

heterogeneous_catalysis_app = yaml.safe_load(
"""
label: Heterogeneous Catalysis
path: heterogeneouscatalyst
category: Use Cases
description: Search heterogeneous catalysts
readme: 'This page allows you to search **catalyst and catalysis data**
within NOMAD. The filter menu on the left and the shown
default columns are specifically designed for Heterogeneous Catalyst
exploration. The dashboard directly shows useful
interactive statistics about the data.'
filters:
exclude:
- mainfile
- entry_name
- combine
filters_locked:
quantities: results.properties.catalytic
search_syntaxes:
exclude:
- free_text
columns:
selected:
- entry_name
- results.properties.catalytic.reaction.name
- results.properties.catalytic.catalyst.catalyst_type
- results.properties.catalytic.catalyst.preparation_method
- results.properties.catalytic.catalyst.surface_area
options:
results.material.elements: {}
results.properties.catalytic.catalyst.catalyst_type: {}
results.properties.catalytic.catalyst.catalyst_name: {}
results.properties.catalytic.catalyst.preparation_method: {
label: Preparation}
results.properties.catalytic.catalyst.surface_area:
format:
decimals: 2
mode: standard
label: Surface area (m^2/g)
results.properties.catalytic.reaction.name: {label: Reaction name}
results.properties.catalytic.reaction.type: {label: Reaction class}
results.properties.catalytic.reaction.reactants.name: {label: Reactants}
results.properties.catalytic.reaction.products.name: {label: Products}
references: {}
results.material.chemical_formula_hill: {label: Formula}
results.material.structural_type: {}
results.eln.lab_ids: {}
results.eln.sections: {}
results.eln.methods: {}
results.eln.tags: {}
results.eln.instruments: {}
entry_name: {label: Name}
entry_type: {}
mainfile: {}
upload_create_time: {label: Upload time}
authors: {}
comment: {}
datasets: {}
published: {label: Access}
filter_menus:
options:
material:
label: Catalyst Material
elements:
label: Elements / Formula
level: 1
size: xl
structure:
label: Structure / Symmetry
level: 1
heterogeneouscatalyst:
label: Catalytic Properties
eln:
label: Electronic Lab Notebook
custom_quantities:
label: User Defined Quantities
size: l
author:
label: Author / Origin / Dataset
size: m
metadata:
label: Visibility / IDs / Schema
optimade:
label: Optimade
size: m
dashboard:
widgets:
- layout:
lg: {h: 10, minH: 8, minW: 12, w: 16, x: 0, y: 6}
md: {h: 8, minH: 8, minW: 12, w: 12, x: 0, y: 5}
sm: {h: 8, minH: 8, minW: 12, w: 12, x: 0, y: 4}
xl: {h: 10, minH: 8, minW: 12, w: 16, x: 0, y: 6}
xxl: {h: 10, minH: 8, minW: 12, w: 16, x: 0, y: 6}
quantity: results.material.elements
scale: linear
type: periodictable
- layout:
lg: {h: 6, minH: 3, minW: 3, w: 8, x: 8, y: 0}
md: {h: 5, minH: 3, minW: 3, w: 6, x: 6, y: 0}
sm: {h: 4, minH: 4, minW: 3, w: 4, x: 4, y: 0}
xl: {h: 6, minH: 3, minW: 3, w: 8, x: 8, y: 0}
xxl: {h: 6, minH: 3, minW: 3, w: 8, x: 8, y: 0}
title: 'Reactants'
quantity: results.properties.catalytic.reaction.reactants.name
scale: linear
showinput: true
type: terms
- layout:
lg: {h: 6, minH: 3, minW: 3, w: 8, x: 0, y: 0}
md: {h: 5, minH: 3, minW: 3, w: 6, x: 0, y: 0}
sm: {h: 4, minH: 3, minW: 3, w: 4, x: 0, y: 0}
xl: {h: 6, minH: 3, minW: 3, w: 8, x: 0, y: 0}
xxl: {h: 6, minH: 3, minW: 3, w: 8, x: 0, y: 0}
title: 'Reaction Name'
quantity: results.properties.catalytic.reaction.name
scale: linear
showinput: true
type: terms
- layout:
lg: {h: 6, minH: 3, minW: 3, w: 8, x: 16, y: 0}
md: {h: 5, minH: 3, minW: 3, w: 6, x: 12, y: 0}
sm: {h: 4, minH: 3, minW: 3, w: 4, x: 8, y: 0}
xl: {h: 6, minH: 3, minW: 3, w: 8, x: 16, y: 0}
xxl: {h: 6, minH: 3, minW: 3, w: 8, x: 16, y: 0}
title: 'Products'
quantity: results.properties.catalytic.reaction.products.name
scale: linear
showinput: true
type: terms
- layout:
lg: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 6}
md: {h: 4, minH: 3, minW: 3, w: 6, x: 12, y: 5}
sm: {h: 3, minH: 3, minW: 3, w: 6, x: 0, y: 12}
xl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 6}
xxl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 6}
quantity: results.properties.catalytic.catalyst.preparation_method
scale: linear
showinput: true
type: terms
- layout:
lg: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 11}
md: {h: 4, minH: 3, minW: 3, w: 6, x: 12, y: 9}
sm: {h: 3, minH: 3, minW: 3, w: 6, x: 6, y: 12}
xl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 11}
xxl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 11}
quantity: results.properties.catalytic.catalyst.catalyst_type
scale: linear
showinput: true
type: terms
- autorange: false
layout:
lg: {h: 5, minH: 3, minW: 8, w: 12, x: 12, y: 21}
md: {h: 3, minH: 3, minW: 8, w: 9, x: 9, y: 16}
sm: {h: 3, minH: 3, minW: 6, w: 6, x: 6, y: 18}
xl: {h: 4, minH: 3, minW: 8, w: 12, x: 12, y: 20}
xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 12, y: 20}
nbins: 30
x:
quantity: results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity
unit: 'ml/(g*s)'
title: 'Reaction Weight Hourly Space Velocity'
scale: linear
showinput: false
type: histogram
- autorange: true
layout:
lg: {h: 10, minH: 3, minW: 8, w: 12, x: 0, y: 16}
md: {h: 6, minH: 3, minW: 8, w: 9, x: 0, y: 13}
sm: {h: 6, minH: 3, minW: 6, w: 6, x: 0, y: 15}
xl: {h: 8, minH: 3, minW: 8, w: 12, x: 0, y: 16}
xxl: {h: 8, minH: 6, minW: 8, w: 12, x: 0, y: 16}
markers:
color:
quantity: results.properties.catalytic.reaction.reactants[*].name
size: 1000
x:
quantity: results.properties.catalytic.reaction.reactants[*].gas_concentration_in
title: 'gas concentration (%)'
y:
quantity: results.properties.catalytic.reaction.reaction_conditions.temperature
title: 'Reactant feed concentration vs. Temperature'
type: scatterplot
- autorange: false
layout:
lg: {h: 5, minH: 3, minW: 8, w: 12, x: 12, y: 16}
md: {h: 3, minH: 3, minW: 8, w: 9, x: 9, y: 13}
sm: {h: 3, minH: 3, minW: 6, w: 6, x: 6, y: 15}
xl: {h: 4, minH: 3, minW: 8, w: 12, x: 12, y: 16}
xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 12, y: 16}
nbins: 30
x:
quantity: results.properties.catalytic.reaction.reaction_conditions.pressure
unit: 'bar'
title: 'Reaction Pressure'
scale: linear
showinput: false
type: histogram
- autorange: true
layout:
lg: {h: 8, minH: 3, minW: 3, w: 12, x: 0, y: 26}
md: {h: 6, minH: 3, minW: 3, w: 9, x: 0, y: 19}
sm: {h: 5, minH: 3, minW: 3, w: 6, x: 0, y: 21}
xl: {h: 9, minH: 3, minW: 3, w: 12, x: 0, y: 24}
xxl: {h: 9, minH: 3, minW: 3, w: 12, x: 0, y: 24}
markers:
color:
quantity: results.properties.catalytic.reaction.reactants[*].name
size: 1000
title: 'Temperature vs. Conversion'
type: scatterplot
x:
quantity: results.properties.catalytic.reaction.reaction_conditions.temperature
y:
quantity: results.properties.catalytic.reaction.reactants[*].conversion
title: 'Conversion (%)'
- autorange: true
layout:
lg: {h: 8, minH: 3, minW: 3, w: 12, x: 12, y: 26}
md: {h: 6, minH: 3, minW: 3, w: 9, x: 9, y: 19}
sm: {h: 5, minH: 3, minW: 3, w: 6, x: 6, y: 21}
xl: {h: 9, minH: 3, minW: 3, w: 12, x: 12, y: 24}
xxl: {h: 9, minH: 3, minW: 3, w: 12, x: 12, y: 24}
markers:
color:
quantity: results.properties.catalytic.reaction.products[*].name
size: 1000
title: 'Temperature vs. Selectivity'
type: scatterplot
x:
quantity: results.properties.catalytic.reaction.reaction_conditions.temperature
y:
quantity: results.properties.catalytic.reaction.products[*].selectivity
title: 'Selectivity (%)'
- autorange: true
layout:
lg: {h: 8, minH: 3, minW: 3, w: 12, x: 0, y: 34}
md: {h: 6, minH: 3, minW: 3, w: 9, x: 0, y: 25}
sm: {h: 5, minH: 3, minW: 3, w: 6, x: 0, y: 26}
xl: {h: 9, minH: 3, minW: 3, w: 12, x: 0, y: 33}
xxl: {h: 9, minH: 3, minW: 3, w: 12, x: 0, y: 33}
markers:
color:
quantity: results.properties.catalytic.reaction.name
size: 1000
type: scatterplot
x:
quantity: results.properties.catalytic.reaction.reactants[? name=='molecular oxygen'].conversion
title: 'Oxygen Conversion (%)'
y:
quantity: results.properties.catalytic.reaction.products[? name=='acetic acid'].selectivity
title: 'Acetic Acid Selectivity (%)'
- autorange: true
layout:
lg: {h: 8, minH: 3, minW: 3, w: 12, x: 12, y: 34}
md: {h: 6, minH: 3, minW: 3, w: 9, x: 9, y: 25}
sm: {h: 5, minH: 3, minW: 3, w: 6, x: 6, y: 26}
xl: {h: 9, minH: 3, minW: 3, w: 12, x: 12, y: 33}
xxl: {h: 9, minH: 3, minW: 3, w: 12, x: 12, y: 33}
markers:
color:
quantity: results.properties.catalytic.catalyst.preparation_method
size: 1000
type: scatterplot
x:
quantity: results.properties.catalytic.reaction.reactants[? name=='carbon monoxide'].conversion
title: 'Carbon Monoxide Conversion (%)'
y:
quantity: results.properties.catalytic.reaction.products[? name=='ethanol'].selectivity
title: 'Ethanol Selectivity (%)'
- autorange: false
layout:
lg: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 42}
md: {h: 4, minH: 3, minW: 8, w: 9, x: 0, y: 31}
sm: {h: 4, minH: 3, minW: 8, w: 8, x: 0, y: 31}
xl: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 42}
xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 42}
nbins: 30
x:
quantity: results.properties.catalytic.catalyst.surface_area
unit: 'm^2/g'
title: 'Catalyst Surface Area'
scale: 1/4
showinput: false
type: histogram
- layout:
lg: {h: 4, minH: 3, minW: 3, w: 12, x: 12, y: 42}
md: {h: 4, minH: 3, minW: 3, w: 9, x: 9, y: 31}
sm: {h: 4, minH: 4, minW: 3, w: 8, x: 8, y: 31}
xl: {h: 4, minH: 3, minW: 3, w: 12, x: 12, y: 42}
xxl: {h: 4, minH: 3, minW: 3, w: 12, x: 12, y: 42}
quantity: results.properties.catalytic.catalyst.characterization_methods
scale: linear
showinput: true
type: terms
""" # noqa: E501
)
2 changes: 1 addition & 1 deletion tests/apps/test_app.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,5 +2,5 @@ def test_importing_app():
# this will raise an exception if pydantic model validation fails for th app
from nomad_catalysis.apps import myapp

assert myapp.app.label == 'MyApp'
assert myapp.app.label == 'Heterogeneous Catalysis'

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