diff --git a/gui/src/components/search/FilterRegistry.js b/gui/src/components/search/FilterRegistry.js
index 0aff6115cc553c69357aeac83cbc4626f52f56a3..d2d9c7c1c3fe60eae93746c2f8a024defc12187c 100644
--- a/gui/src/components/search/FilterRegistry.js
+++ b/gui/src/components/search/FilterRegistry.js
@@ -230,6 +230,7 @@ registerFilter(
{name: 'dimensionality', ...termQuantity},
{name: 'building_block', ...termQuantity},
{name: 'material_id', ...termQuantity},
+ {name: 'material_name', ...termQuantity},
{name: 'symmetry.prototype_name', ...termQuantity},
{name: 'symmetry.prototype_label_aflow', ...termQuantity},
{name: 'n_atoms', ...numberHistogramQuantity},
@@ -500,8 +501,9 @@ registerFilter(
idCatalyst,
nestedQuantity,
[
+ {name: 'catalyst_name', ...termQuantity},
{name: 'catalyst_type', ...termQuantity},
- {name: 'preparation_method', ...termQuantityAllNonExclusive}
+ {name: 'preparation_method', ...termQuantity}
]
)
registerFilter(
diff --git a/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js b/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js
index 2e276c0fca26c2659358058e015201f21e5d79cb..32afc499d60c5c0a10a64eca3118033760a53e19 100755
--- a/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js
+++ b/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js
@@ -100,6 +100,10 @@ const FilterSubMenuCatalyst = React.memo(({
quantity="results.properties.catalytic.catalyst_synthesis.preparation_method"
visible={visible}
/>
+ <InputField
+ quantity="results.properties.catalytic.catalyst_synthesis.catalyst_name"
+ visible={visible}
+ />
</InputSection>
<InputSection
section="results.properties.catalytic.catalyst_characterization"
diff --git a/gui/src/components/visualization/CatalystSample.js b/gui/src/components/visualization/CatalystSample.js
index 49beeed3ee128e8f44683ceda545bd1652e97bd4..9ffdc39b1ec7d754a0fff0f6f9ea4576d16a11b5 100755
--- a/gui/src/components/visualization/CatalystSample.js
+++ b/gui/src/components/visualization/CatalystSample.js
@@ -32,6 +32,7 @@ const CatalystSample = React.memo(({data}) => {
? data
? <QuantityTable>
<QuantityRow>
+ <QuantityCell value={data?.catalyst_name} quantity={`${prefix}.catalyst_name`}/>
<QuantityCell value={data?.surface_area} quantity={`${prefix}.surface_area`}/>
<QuantityCell value={data?.catalyst_type} quantity={`${prefix1}.catalyst_type`}/>
<QuantityCell value={data?.preparation_method} quantity={`${prefix1}.preparation_method`}/>
diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js
index 44646ec69a4a294cb042e0d3d5c2a973a410b9b2..b765918f1cfd3437fd50e67cdb01038de7c019e2 100644
--- a/gui/tests/artifacts.js
+++ b/gui/tests/artifacts.js
@@ -4753,7 +4753,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": false
+ "repeats": false,
+ "suggestion": true
},
"results.properties.catalytic.reaction.type": {
"name": "type",
@@ -4765,7 +4766,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": false
+ "repeats": false,
+ "suggestion": true
},
"results.properties.catalytic.reaction.weight_hourly_space_velocity": {
"name": "weight_hourly_space_velocity",
@@ -4880,7 +4882,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": true
+ "repeats": true,
+ "suggestion": true
},
"results.properties.catalytic.reaction.reactants.gas_concentration_in": {
"name": "gas_concentration_in",
@@ -4934,7 +4937,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": true
+ "repeats": true,
+ "suggestion": true
},
"results.properties.catalytic.reaction.products.gas_concentration_in": {
"name": "gas_concentration_in",
@@ -5003,7 +5007,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": true
+ "repeats": true,
+ "suggestion": true
},
"results.properties.catalytic.reaction.rates.reaction_rate": {
"name": "reaction_rate",
@@ -5067,7 +5072,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": false
+ "repeats": false,
+ "suggestion": true
},
"results.properties.catalytic.catalyst_synthesis.preparation_method": {
"name": "preparation_method",
@@ -5079,7 +5085,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": false
+ "repeats": false,
+ "suggestion": true
},
"results.properties.catalytic.catalyst_synthesis.catalyst_type": {
"name": "catalyst_type",
@@ -5091,7 +5098,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": false
+ "repeats": false,
+ "suggestion": true
},
"results.properties.catalytic.catalyst_characterization.method": {
"name": "method",
@@ -5105,7 +5113,8 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
- "repeats": false
+ "repeats": false,
+ "suggestion": true
},
"results.properties.catalytic.catalyst_characterization.surface_area": {
"name": "surface_area",
@@ -5130,7 +5139,8 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
- "repeats": false
+ "repeats": false,
+ "suggestion": true
},
"results.properties.mechanical.energy_volume_curve.type": {
"name": "type",
@@ -38343,7 +38353,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.reactants.name"
+ "results.properties.catalytic.reaction.reactants.name",
+ "results.properties.catalytic.reaction.reactants.name__suggestion"
]
},
"name": "name",
@@ -38453,7 +38464,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.products.name"
+ "results.properties.catalytic.reaction.products.name",
+ "results.properties.catalytic.reaction.products.name__suggestion"
]
},
"name": "name",
@@ -38527,7 +38539,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.rates.name"
+ "results.properties.catalytic.reaction.rates.name",
+ "results.properties.catalytic.reaction.rates.name__suggestion"
]
},
"name": "name",
@@ -38649,7 +38662,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.name"
+ "results.properties.catalytic.reaction.name",
+ "results.properties.catalytic.reaction.name__suggestion"
]
},
"name": "name",
@@ -38669,7 +38683,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.type"
+ "results.properties.catalytic.reaction.type",
+ "results.properties.catalytic.reaction.type__suggestion"
]
},
"name": "type",
@@ -38886,7 +38901,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_synthesis.catalyst_name"
+ "results.properties.catalytic.catalyst_synthesis.catalyst_name",
+ "results.properties.catalytic.catalyst_synthesis.catalyst_name__suggestion"
]
},
"name": "catalyst_name",
@@ -38903,7 +38919,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_synthesis.preparation_method"
+ "results.properties.catalytic.catalyst_synthesis.preparation_method",
+ "results.properties.catalytic.catalyst_synthesis.preparation_method__suggestion"
]
},
"name": "preparation_method",
@@ -38923,7 +38940,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_synthesis.catalyst_type"
+ "results.properties.catalytic.catalyst_synthesis.catalyst_type",
+ "results.properties.catalytic.catalyst_synthesis.catalyst_type__suggestion"
]
},
"name": "catalyst_type",
@@ -38952,7 +38970,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_characterization.method"
+ "results.properties.catalytic.catalyst_characterization.method",
+ "results.properties.catalytic.catalyst_characterization.method__suggestion"
]
},
"name": "method",
@@ -38992,7 +39011,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_characterization.method_surface_area"
+ "results.properties.catalytic.catalyst_characterization.method_surface_area",
+ "results.properties.catalytic.catalyst_characterization.method_surface_area__suggestion"
]
},
"name": "method_surface_area",
diff --git a/gui/tests/env.js b/gui/tests/env.js
index fd78f4ce95adbe6f8f68c6c35592e58aa0c657a5..7496eaf3490453567fcf6299848e59581414a98f 100644
--- a/gui/tests/env.js
+++ b/gui/tests/env.js
@@ -2798,6 +2798,10 @@ window.nomadEnv = {
"label": "Catalyst Type",
"align": "left"
},
+ "results.properties.catalytic.catalyst_synthesis.catalyst_name": {
+ "label": "Catalyst Name",
+ "align": "left"
+ },
"results.properties.catalytic.catalyst_synthesis.preparation_method": {
"label": "Preparation",
"align": "left"
@@ -2818,10 +2822,6 @@ window.nomadEnv = {
"label": "Reaction Class",
"align": "left"
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_name": {
- "label": "Catalyst Name",
- "align": "left"
- },
"results.properties.catalytic.reaction.reactants.name": {
"label": "Reactants",
"align": "left"
@@ -3265,149 +3265,108 @@ window.nomadEnv = {
"lg": {
"h": 5,
"w": 12,
- "x": 0,
- "y": 16,
+ "x": 12,
+ "y": 21,
"minH": 3,
"minW": 8
},
"md": {
"h": 3,
"w": 9,
- "x": 0,
- "y": 13,
+ "x": 9,
+ "y": 16,
"minH": 3,
"minW": 8
},
"sm": {
"h": 3,
"w": 6,
- "x": 0,
- "y": 15,
+ "x": 6,
+ "y": 18,
"minH": 3,
- "minW": 8
+ "minW": 6
},
"xl": {
"h": 4,
"w": 12,
- "x": 0,
- "y": 16,
+ "x": 12,
+ "y": 20,
"minH": 3,
"minW": 8
},
"xxl": {
"h": 4,
"w": 12,
- "x": 0,
- "y": 16,
+ "x": 12,
+ "y": 20,
"minH": 3,
"minW": 8
}
},
- "quantity": "results.properties.catalytic.reaction.temperature",
+ "quantity": "results.properties.catalytic.reaction.weight_hourly_space_velocity",
"scale": "linear",
"autorange": false,
"showinput": false,
"nbins": 30
},
{
- "type": "histogram",
+ "type": "scatterplot",
"layout": {
"lg": {
- "h": 5,
+ "h": 10,
"w": 12,
"x": 0,
- "y": 21,
+ "y": 16,
"minH": 3,
"minW": 8
},
"md": {
- "h": 3,
+ "h": 6,
"w": 9,
"x": 0,
- "y": 16,
+ "y": 13,
"minH": 3,
"minW": 8
},
"sm": {
- "h": 3,
+ "h": 6,
"w": 6,
"x": 0,
- "y": 18,
+ "y": 15,
"minH": 3,
- "minW": 8
+ "minW": 6
},
"xl": {
- "h": 4,
+ "h": 8,
"w": 12,
"x": 0,
- "y": 20,
+ "y": 16,
"minH": 3,
"minW": 8
},
"xxl": {
- "h": 4,
+ "h": 8,
"w": 12,
"x": 0,
- "y": 20,
- "minH": 3,
+ "y": 16,
+ "minH": 6,
"minW": 8
}
},
- "quantity": "results.properties.catalytic.reaction.weight_hourly_space_velocity",
- "scale": "linear",
- "autorange": false,
- "showinput": false,
- "nbins": 30
- },
- {
- "type": "histogram",
- "layout": {
- "lg": {
- "h": 5,
- "w": 12,
- "x": 12,
- "y": 21,
- "minH": 3,
- "minW": 8
- },
- "md": {
- "h": 3,
- "w": 9,
- "x": 9,
- "y": 16,
- "minH": 3,
- "minW": 8
- },
- "sm": {
- "h": 3,
- "w": 6,
- "x": 6,
- "y": 18,
- "minH": 3,
- "minW": 8
- },
- "xl": {
- "h": 4,
- "w": 12,
- "x": 12,
- "y": 20,
- "minH": 3,
- "minW": 8
- },
- "xxl": {
- "h": 4,
- "w": 12,
- "x": 12,
- "y": 20,
- "minH": 3,
- "minW": 8
+ "x": {
+ "title": "gas concentration (%)",
+ "quantity": "results.properties.catalytic.reaction.reactants[*].gas_concentration_in"
+ },
+ "y": {
+ "quantity": "results.properties.catalytic.reaction.temperature"
+ },
+ "markers": {
+ "color": {
+ "quantity": "results.properties.catalytic.reaction.reactants[*].name"
}
},
- "quantity": "results.properties.catalytic.reaction.reactants.gas_concentration_in",
- "scale": "linear",
- "autorange": false,
- "showinput": false,
- "nbins": 30
+ "size": 1000,
+ "autorange": true
},
{
"type": "histogram",
@@ -3434,7 +3393,7 @@ window.nomadEnv = {
"x": 6,
"y": 15,
"minH": 3,
- "minW": 8
+ "minW": 6
},
"xl": {
"h": 4,
@@ -3507,6 +3466,7 @@ window.nomadEnv = {
"quantity": "results.properties.catalytic.reaction.temperature"
},
"y": {
+ "title": "Conversion (%)",
"quantity": "results.properties.catalytic.reaction.reactants[*].conversion"
},
"markers": {
@@ -3565,6 +3525,7 @@ window.nomadEnv = {
"quantity": "results.properties.catalytic.reaction.temperature"
},
"y": {
+ "title": "Selectivity (%)",
"quantity": "results.properties.catalytic.reaction.products[*].selectivity"
},
"markers": {
@@ -3620,11 +3581,11 @@ window.nomadEnv = {
}
},
"x": {
- "title": "Oxygen Conversion",
+ "title": "Oxygen Conversion (%)",
"quantity": "results.properties.catalytic.reaction.reactants[? name=='molecular oxygen'].conversion"
},
"y": {
- "title": "Acetic Acid Selectivity",
+ "title": "Acetic Acid Selectivity (%)",
"quantity": "results.properties.catalytic.reaction.products[? name=='acetic acid'].selectivity"
},
"markers": {
@@ -3680,11 +3641,11 @@ window.nomadEnv = {
}
},
"x": {
- "title": "Carbon Monoxide Conversion",
+ "title": "Carbon Monoxide Conversion (%)",
"quantity": "results.properties.catalytic.reaction.reactants[? name=='carbon monoxide'].conversion"
},
"y": {
- "title": "Ethanol Selectivity",
+ "title": "Ethanol Selectivity (%)",
"quantity": "results.properties.catalytic.reaction.products[? name=='ethanol'].selectivity"
},
"markers": {
diff --git a/gui/yarn.lock b/gui/yarn.lock
index 1901854ecba20c9611aca13662baa8669f1b4fb3..ac921526913a538882bf3000691bfdb3e55a3bcd 100644
--- a/gui/yarn.lock
+++ b/gui/yarn.lock
@@ -4636,15 +4636,10 @@ caniuse-api@^3.0.0:
lodash.memoize "^4.1.2"
lodash.uniq "^4.5.0"
-caniuse-lite@^1.0.0, caniuse-lite@^1.0.30000981, caniuse-lite@^1.0.30001109, caniuse-lite@^1.0.30001125, caniuse-lite@^1.0.30001370:
- version "1.0.30001481"
- resolved "https://registry.npmjs.org/caniuse-lite/-/caniuse-lite-1.0.30001481.tgz"
- integrity sha512-KCqHwRnaa1InZBtqXzP98LPg0ajCVujMKjqKDhZEthIpAsJl/YEIa3YvXjGXPVqzZVguccuu7ga9KOE1J9rKPQ==
-
-caniuse-lite@^1.0.30001565:
- version "1.0.30001566"
- resolved "https://registry.yarnpkg.com/caniuse-lite/-/caniuse-lite-1.0.30001566.tgz#61a8e17caf3752e3e426d4239c549ebbb37fef0d"
- integrity sha512-ggIhCsTxmITBAMmK8yZjEhCO5/47jKXPu6Dha/wuCS4JePVL+3uiDEBuhu2aIoT+bqTOR8L76Ip1ARL9xYsEJA==
+caniuse-lite@^1.0.0, caniuse-lite@^1.0.30000981, caniuse-lite@^1.0.30001109, caniuse-lite@^1.0.30001125, caniuse-lite@^1.0.30001370, caniuse-lite@^1.0.30001565:
+ version "1.0.30001610"
+ resolved "https://registry.npmjs.org/caniuse-lite/-/caniuse-lite-1.0.30001610.tgz"
+ integrity sha512-QFutAY4NgaelojVMjY63o6XlZyORPaLfyMnsl3HgnWdJUcX6K0oaJymHjH8PT5Gk7sTm8rvC/c5COUQKXqmOMA==
capture-exit@^2.0.0:
version "2.0.0"
diff --git a/nomad/config/defaults.yaml b/nomad/config/defaults.yaml
index a990f606b73ac60231b54c18c87bf1f26af5bf58..af2c56e04e9a0a72acfe6eb39a5fa75d28ddb3e0 100644
--- a/nomad/config/defaults.yaml
+++ b/nomad/config/defaults.yaml
@@ -1726,6 +1726,8 @@ ui:
label: Elements
results.properties.catalytic.catalyst_synthesis.catalyst_type:
label: Catalyst Type
+ results.properties.catalytic.catalyst_synthesis.catalyst_name:
+ label: Catalyst Name
results.properties.catalytic.catalyst_synthesis.preparation_method:
label: Preparation
results.properties.catalytic.catalyst_characterization.surface_area:
@@ -1737,8 +1739,6 @@ ui:
label: Reaction Name
results.properties.catalytic.reaction.type:
label: Reaction Class
- results.properties.catalytic.catalyst_synthesis.catalyst_name:
- label: Catalyst Name
results.properties.catalytic.reaction.reactants.name:
label: Reactants
results.properties.catalytic.reaction.products.name:
@@ -1862,47 +1862,40 @@ ui:
scale: linear
showinput: true
type: terms
- - autorange: false
- layout:
- lg: {h: 5, minH: 3, minW: 8, w: 12, x: 0, y: 16}
- md: {h: 3, minH: 3, minW: 8, w: 9, x: 0, y: 13}
- sm: {h: 3, minH: 3, minW: 8, w: 6, x: 0, y: 15}
- xl: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 16}
- xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 16}
- nbins: 30
- quantity: results.properties.catalytic.reaction.temperature
- scale: linear
- showinput: false
- type: histogram
- - autorange: false
- layout:
- lg: {h: 5, minH: 3, minW: 8, w: 12, x: 0, y: 21}
- md: {h: 3, minH: 3, minW: 8, w: 9, x: 0, y: 16}
- sm: {h: 3, minH: 3, minW: 8, w: 6, x: 0, y: 18}
- xl: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 20}
- xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 20}
- nbins: 30
- quantity: results.properties.catalytic.reaction.weight_hourly_space_velocity
- scale: linear
- showinput: false
- type: histogram
- 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: 8, w: 6, x: 6, y: 18}
+ 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
- quantity: results.properties.catalytic.reaction.reactants.gas_concentration_in
+ quantity: results.properties.catalytic.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.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: 8, w: 6, x: 6, y: 15}
+ 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
@@ -1926,6 +1919,7 @@ ui:
quantity: results.properties.catalytic.reaction.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}
@@ -1942,6 +1936,7 @@ ui:
quantity: results.properties.catalytic.reaction.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}
@@ -1956,10 +1951,10 @@ ui:
type: scatterplot
x:
quantity: results.properties.catalytic.reaction.reactants[? name=='molecular oxygen'].conversion
- title: 'Oxygen Conversion'
+ title: 'Oxygen Conversion (%)'
y:
quantity: results.properties.catalytic.reaction.products[? name=='acetic acid'].selectivity
- title: 'Acetic Acid Selectivity'
+ title: 'Acetic Acid Selectivity (%)'
- autorange: true
layout:
lg: {h: 8, minH: 3, minW: 3, w: 12, x: 12, y: 34}
@@ -1974,10 +1969,10 @@ ui:
type: scatterplot
x:
quantity: results.properties.catalytic.reaction.reactants[? name=='carbon monoxide'].conversion
- title: 'Carbon Monoxide Conversion'
+ title: 'Carbon Monoxide Conversion (%)'
y:
quantity: results.properties.catalytic.reaction.products[? name=='ethanol'].selectivity
- title: 'Ethanol Selectivity'
+ title: 'Ethanol Selectivity (%)'
- autorange: false
layout:
lg: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 42}
diff --git a/nomad/datamodel/results.py b/nomad/datamodel/results.py
index c562ace62019110d5a8c8086024c108c3f27a2a8..9d3de6b76e10b94f58d359a6dce22cfab512fa83 100644
--- a/nomad/datamodel/results.py
+++ b/nomad/datamodel/results.py
@@ -3354,7 +3354,10 @@ class Reagent(MSection):
description="""
IUPAC name of the reagent.
""",
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
gas_concentration_in = Quantity(
type=np.float64,
@@ -3408,7 +3411,10 @@ class Product(Reagent):
description="""
Name of the product, preferably the IUPAC name.
""",
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
selectivity = Quantity(
type=np.float64,
@@ -3444,7 +3450,10 @@ class Rate(MSection):
description="""
IUPAC name of the reagent whose rate is captured.
""",
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
reaction_rate = Quantity(
type=np.float64,
@@ -3509,7 +3518,10 @@ class Reaction(MSection):
Name of the catalytic test reaction.
""",
links=['https://w3id.org/nfdi4cat/voc4cat_0007009'],
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
type = Quantity(
@@ -3520,7 +3532,10 @@ class Reaction(MSection):
Isomerization, Coupling...
""",
links=['https://w3id.org/nfdi4cat/voc4cat_0007010'],
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
reactants = SubSection(
@@ -3628,7 +3643,10 @@ class CatalystSynthesis(MSection):
description="""
Custom name of catalyst.
""",
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
preparation_method = Quantity(
@@ -3638,7 +3656,10 @@ class CatalystSynthesis(MSection):
The main preparation method of the sample.
""",
links=['https://w3id.org/nfdi4cat/voc4cat_0007016'],
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
catalyst_type = Quantity(
@@ -3648,7 +3669,10 @@ class CatalystSynthesis(MSection):
The type of catalyst, wether metal or oxide, ...
""",
links=['https://w3id.org/nfdi4cat/voc4cat_0007014'],
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
@@ -3664,7 +3688,10 @@ class CatalystCharacterization(MSection):
description="""
A method used to characterize the catalyst.
""",
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
surface_area = Quantity(
@@ -3684,7 +3711,10 @@ class CatalystCharacterization(MSection):
description="""
The method with which the surface area per catalyst mass was determined, e.g. BET.
""",
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
diff --git a/tests/states/search.py b/tests/states/search.py
index 34573f3aa719bef7f35f4e46ca7a64e1054a80e1..ba269428579677935ba5f7372a99503200f14d1b 100644
--- a/tests/states/search.py
+++ b/tests/states/search.py
@@ -129,6 +129,7 @@ properties_catalysis = {
'method_surface_area': 'BET',
},
'catalyst_synthesis': {
+ 'catalyst_name': 'MoVOx',
'catalyst_type': 'bulk catalyst',
'preparation_method': 'hydrothermal',
},