diff --git a/gui/package.json b/gui/package.json
index 897f36112cf0a908a33cbf8fb25f2992556d9740..a40518630d67b01df6d1571326746a3c2622266a 100644
--- a/gui/package.json
+++ b/gui/package.json
@@ -28,6 +28,7 @@
"dompurify": "^3.0.1",
"fetch": "^1.1.0",
"html-to-react": "^1.3.3",
+ "jmespath": "^0.16.0",
"keycloak-js": "^18.0.1",
"lodash": "^4.17.15",
"material-ui-chip-input": "^1.1.0",
@@ -95,13 +96,13 @@
"eject": "craco eject"
},
"devDependencies": {
+ "@babel/eslint-parser": "^7.22.15",
"@craco/craco": "^6.4.5",
"@material-ui/codemod": "^4.5.0",
"@testing-library/jest-dom": "^5.16.4",
"@testing-library/react": "^12.1.5",
"@testing-library/user-event": "^14.2.0",
"@welldone-software/why-did-you-render": "^7.0.1",
- "@babel/eslint-parser": "^7.22.15",
"craco-workbox": "^0.2.0",
"eslint": "^7.11.0",
"eslint-config-standard": "^17.0.0",
diff --git a/gui/src/components/archive/ArchiveSearchBar.js b/gui/src/components/archive/ArchiveSearchBar.js
index b8b13ff4a33df3746ea400155c972d3b066210f7..675fbc5bc950275f80f25e3e015825a6b4ab87aa 100644
--- a/gui/src/components/archive/ArchiveSearchBar.js
+++ b/gui/src/components/archive/ArchiveSearchBar.js
@@ -22,7 +22,7 @@ import clsx from 'clsx'
import { Paper, Tooltip, IconButton } from '@material-ui/core'
import SearchIcon from '@material-ui/icons/Search'
import { useStyles } from '../search/SearchBar'
-import { InputMetainfo } from '../search/input/InputMetainfo'
+import { InputMetainfoControlled } from '../search/input/InputMetainfo'
/**
* This component shows a search bar with autocomplete functionality.
@@ -43,7 +43,7 @@ const ArchiveSearchBar = React.memo(({options, group, onChange, className}) => {
}, [options, onChange])
return <Paper className={clsx(className, styles.root)}>
- <InputMetainfo
+ <InputMetainfoControlled
value={value}
onChange={setValue}
onSelect={handleSelect}
diff --git a/gui/src/components/editQuantity/NumberEditQuantity.js b/gui/src/components/editQuantity/NumberEditQuantity.js
index 7b51b4084c0da8711589d0eb17f5bafc258297f9..63aee68de621864e1e9df0a0c407195ca22e3e8c 100644
--- a/gui/src/components/editQuantity/NumberEditQuantity.js
+++ b/gui/src/components/editQuantity/NumberEditQuantity.js
@@ -89,7 +89,7 @@ export const NumberField = React.memo((props) => {
}
// Try to parse the quantity. Value is required, unit is optional.
- const {unit: parsedUnit, value, valueString, error} = parseQuantity(input, true, false, dimension)
+ const {unit: parsedUnit, value, valueString, error} = parseQuantity(input, dimension, true, false)
previousNumberPart.current = valueString
if (parsedUnit) {
previousUnitLabel.current = parsedUnit.label()
@@ -207,7 +207,7 @@ export const NumberEditQuantity = React.memo((props) => {
const {quantityDef, value, onChange, ...otherProps} = props
const {units, isReset} = useUnitContext()
const defaultUnit = useMemo(() => quantityDef.unit && new Unit(quantityDef.unit), [quantityDef])
- const dimension = defaultUnit && defaultUnit.dimension(false)
+ const dimension = defaultUnit && defaultUnit.dimension()
const [checked, setChecked] = useState(true)
const [displayedValue, setDisplayedValue] = useState(true)
const {defaultDisplayUnit: deprecatedDefaultDisplayUnit, ...fieldProps} = getFieldProps(quantityDef)
@@ -300,7 +300,7 @@ export const UnitSelect = React.memo(({options, unit, onChange, dimension, disab
// Validate input and submit unit if valid
const submit = useCallback((val) => {
- const {unit, error} = parseQuantity(val, false, true, dimension)
+ const {unit, error} = parseQuantity(val, dimension, false, true)
if (error) {
setError(error)
} else {
diff --git a/gui/src/components/plotting/Plot.js b/gui/src/components/plotting/Plot.js
index 0cd785215c60d455ab8f93c92431b66c996d99ad..75f8eee4dc31faa4523533a55aa64f7791120032 100644
--- a/gui/src/components/plotting/Plot.js
+++ b/gui/src/components/plotting/Plot.js
@@ -481,6 +481,14 @@ const Plot = React.memo(forwardRef(({
// eslint-disable-next-line react-hooks/exhaustive-deps
}, [layoutSubject, fixedMargins, canvasNode, firstRender, data, finalConfig, finalLayout, sizeReady, canvasRef, onRelayout, onRelayouting, fixMargins, getLayout])
+ // If the callbacks change, we need to update them in the canvas as well.
+ // TODO: Do this for other callbacks as well.
+ useEffect(() => {
+ if (onSelected && canvasRef?.current?.on) {
+ canvasRef.current.on('plotly_selected', onSelected)
+ }
+ }, [onSelected, canvasRef])
+
// For resetting the view.
const handleReset = useCallback(() => {
if (canvasRef?.current) {
diff --git a/gui/src/components/plotting/PlotScatter.js b/gui/src/components/plotting/PlotScatter.js
index 33b950ad4c4c15e8db1a9c50bca3d61d77f13114..085e878296416489b228adcfa2c0feae50f566c0 100644
--- a/gui/src/components/plotting/PlotScatter.js
+++ b/gui/src/components/plotting/PlotScatter.js
@@ -18,15 +18,10 @@
import React, {useState, useEffect, useMemo, useCallback, forwardRef} from 'react'
import PropTypes from 'prop-types'
import { makeStyles, useTheme } from '@material-ui/core'
-import { getDeep, hasWebGLSupport, parseQuantityName } from '../../utils'
-import { Quantity } from '../units/Quantity'
-import { Unit } from '../units/Unit'
-import { useUnitContext } from '../units/UnitContext'
+import { hasWebGLSupport } from '../../utils'
import * as d3 from 'd3'
-import { isArray, isNil } from 'lodash'
import FilterTitle from '../search/FilterTitle'
import Plot from './Plot'
-import { useSearchContext } from '../search/SearchContext'
import { useHistory } from 'react-router-dom'
import { getUrl } from '../nav/Routes'
@@ -93,12 +88,9 @@ const PlotScatter = React.memo(forwardRef((
{
data,
title,
- x,
- y,
- color,
- unitX,
- unitY,
- unitColor,
+ xAxis,
+ yAxis,
+ colorAxis,
discrete,
autorange,
dragmode,
@@ -110,8 +102,6 @@ const PlotScatter = React.memo(forwardRef((
const styles = useStyles()
const theme = useTheme()
const [finalData, setFinalData] = useState(!data ? data : undefined)
- const {units} = useUnitContext()
- const { filterData } = useSearchContext()
const history = useHistory()
// Side effect that runs when the data that is displayed should change. By
@@ -124,12 +114,7 @@ const PlotScatter = React.memo(forwardRef((
return
}
- // TODO: The API should support an "exists" query that could be used to
- // return hits that actually have the requested values. This way we would
- // get a better match for the query size and we would not need to manually
- // validate and check the results.
-
- const hoverTemplate = (xLabel, yLabel, colorLabel, xUnit, yUnit, colorUnit, discrete) => {
+ const hoverTemplate = (xLabel, yLabel, colorLabel, xUnit, yUnit, colorUnit) => {
let template = `<b>Click to go to entry page</b>` +
`<br>` +
`${xLabel || ''}: %{x} ${xUnit === 'dimensionless' ? '' : xUnit}<br>` +
@@ -142,44 +127,27 @@ const PlotScatter = React.memo(forwardRef((
return template
}
- const values = data
- .map((d) => ({
- x: getDeep(d, parseQuantityName(x).path),
- y: getDeep(d, parseQuantityName(y).path),
- color: color && getDeep(d, parseQuantityName(color).path),
- entry_id: d.entry_id
- }))
- // We filter out points that don't have x, y values. Also for continuous
- // coloring the color property needs to be defined.
- .filter((d) => !isNil(d.x) && !isNil(d.y) && (discrete || !color || !isNil(d.color)))
-
// If dealing with a quantized color, each group is separated into it's own
// trace which has a legend as well.
- const unitXObj = new Unit(unitX)
- const unitYObj = new Unit(unitY)
- const unitColorObj = new Unit(unitColor)
const traces = []
- if (color && discrete) {
- const colorArray = []
- values.forEach((d) => {
- if (isNil(d.color)) {
- d.color = 'undefined'
- } else if (isArray(d.color)) {
- d.color = d.color.sort().join(", ")
- }
- colorArray.push(d.color)
- })
- const options = [...new Set(colorArray)]
+ if (colorAxis?.quantity && discrete) {
+ const options = [...new Set(data.color)]
const nOptions = options.length
const scale = d3.scaleSequential([0, 1], d3.interpolateTurbo)
const offset = 0.1
for (const option of options) {
- const optionValues = values.filter((d) => d.color === option)
- const xArray = optionValues.map((d) => new Quantity(d.x, unitXObj).toSystem(units).value())
- const yArray = optionValues.map((d) => new Quantity(d.y, unitYObj).toSystem(units).value())
- const unitLabelX = optionValues[0] ? new Quantity(optionValues[0].x, unitXObj).toSystem(units).label() : ''
- const unitLabelY = optionValues[0] ? new Quantity(optionValues[0].y, unitYObj).toSystem(units).label() : ''
- const entryIdArray = optionValues.map((d) => d.entry_id)
+ const xArray = []
+ const yArray = []
+ const colorArray = []
+ const entryIdArray = []
+ for (let i = 0; i < data.color.length; ++i) {
+ if (data.color[i] === option) {
+ xArray.push(data.x[i])
+ yArray.push(data.y[i])
+ colorArray.push(data.color[i])
+ entryIdArray.push(data.id[i])
+ }
+ }
traces.push({
x: xArray,
y: yArray,
@@ -191,13 +159,12 @@ const PlotScatter = React.memo(forwardRef((
textposition: 'top center',
showlegend: true,
hovertemplate: hoverTemplate(
- filterData[x]?.label,
- filterData[y]?.label,
- filterData[color]?.label,
- unitLabelX,
- unitLabelY,
- '',
- true
+ xAxis.title,
+ yAxis.title,
+ colorAxis.title,
+ xAxis.unit,
+ yAxis.unit,
+ ''
),
marker: {
size: 8,
@@ -210,37 +177,29 @@ const PlotScatter = React.memo(forwardRef((
})
}
// When dealing with a continuous color, display a colormap
- } else if (color && !discrete) {
- const xArray = values.map((d) => new Quantity(d.x, unitXObj).toSystem(units).value())
- const yArray = values.map((d) => new Quantity(d.y, unitYObj).toSystem(units).value())
- const colors = values.map((d) => new Quantity(d.color, unitColorObj).toSystem(units).value())
- const entryIdArray = values.map((d) => d.entry_id)
- const unitLabelX = values[0] ? new Quantity(values[0].x, unitXObj).toSystem(units).label() : ''
- const unitLabelY = values[0] ? new Quantity(values[0].y, unitYObj).toSystem(units).label() : ''
- const unitLabelColors = values[0] ? new Quantity(values[0].color, unitColorObj).toSystem(units).label() : ''
+ } else if (colorAxis?.quantity && !discrete) {
traces.push({
- x: xArray,
- y: yArray,
- color: colors,
- text: colors,
- entry_id: entryIdArray,
- name: "Test",
+ x: data.x,
+ y: data.y,
+ color: data.color,
+ text: data.color,
+ entry_id: data.id,
mode: 'markers',
type: 'scattergl',
textposition: 'top center',
showlegend: false,
hoverinfo: "text",
hovertemplate: hoverTemplate(
- filterData[x]?.label,
- filterData[y]?.label,
- filterData[color]?.label,
- unitLabelX,
- unitLabelY,
- unitLabelColors
+ xAxis.title,
+ yAxis.title,
+ colorAxis.title,
+ xAxis.unit,
+ yAxis.unit,
+ colorAxis.unit
),
marker: {
size: 8,
- color: colors,
+ color: data.color,
colorscale: 'YlGnBu',
line: {
color: theme.palette.grey[800],
@@ -259,26 +218,21 @@ const PlotScatter = React.memo(forwardRef((
// When color is not set, all points are displayed in a single plot with
// primary theme color.
} else {
- const xArray = values.map((d) => new Quantity(d.x, unitXObj).toSystem(units).value())
- const yArray = values.map((d) => new Quantity(d.y, unitYObj).toSystem(units).value())
- const entryIdArray = values.map((d) => d.entry_id)
- const unitLabelX = values[0] ? new Quantity(values[0].x, unitXObj).toSystem(units).label() : ''
- const unitLabelY = values[0] ? new Quantity(values[0].y, unitYObj).toSystem(units).label() : ''
traces.push({
- x: xArray,
- y: yArray,
- entry_id: entryIdArray,
+ x: data.x,
+ y: data.y,
+ entry_id: data.id,
mode: 'markers',
type: 'scattergl',
textposition: 'top center',
showlegend: false,
hoverinfo: "text",
hovertemplate: hoverTemplate(
- filterData[x]?.label,
- filterData[y]?.label,
+ xAxis.title,
+ yAxis.title,
'',
- unitLabelX,
- unitLabelY,
+ xAxis.unit,
+ yAxis.unit,
''
),
marker: {
@@ -292,7 +246,7 @@ const PlotScatter = React.memo(forwardRef((
})
}
setFinalData(traces)
- }, [data, x, y, color, discrete, theme, units, unitX, unitY, unitColor, filterData])
+ }, [colorAxis?.quantity, colorAxis?.title, colorAxis?.unit, data, discrete, theme, xAxis.title, xAxis.unit, yAxis.title, yAxis.unit])
const layout = useMemo(() => {
return {
@@ -356,7 +310,13 @@ const PlotScatter = React.memo(forwardRef((
return <div className={styles.root}>
<div className={styles.yaxis}>
- <FilterTitle quantity={y} variant="caption" rotation="up"/>
+ <FilterTitle
+ quantity={yAxis.quantity}
+ label={yAxis.title}
+ unit={yAxis.unit}
+ variant="caption"
+ rotation="up"
+ />
</div>
<div className={styles.plot}>
<Plot
@@ -376,13 +336,20 @@ const PlotScatter = React.memo(forwardRef((
</div>
<div className={styles.square} />
<div className={styles.xaxis}>
- <FilterTitle quantity={x} variant="caption"/>
+ <FilterTitle
+ quantity={xAxis.quantity}
+ label={xAxis.title}
+ unit={xAxis.unit}
+ variant="caption"
+ />
</div>
- {!discrete && color &&
+ {!discrete && colorAxis &&
<div className={styles.color}>
<FilterTitle
rotation="down"
- quantity={color}
+ quantity={colorAxis.quantity}
+ unit={colorAxis.unit}
+ label={colorAxis.title}
description=""
variant="caption"
/>
@@ -392,14 +359,11 @@ const PlotScatter = React.memo(forwardRef((
}))
PlotScatter.propTypes = {
- data: PropTypes.arrayOf(PropTypes.object),
+ data: PropTypes.object,
title: PropTypes.string,
- x: PropTypes.string,
- y: PropTypes.string,
- color: PropTypes.string,
- unitX: PropTypes.string,
- unitY: PropTypes.string,
- unitColor: PropTypes.string,
+ xAxis: PropTypes.object, // Contains x-axis settings
+ yAxis: PropTypes.object, // Contains y-axis settings
+ colorAxis: PropTypes.object, // Contains colorbar settings
discrete: PropTypes.bool,
autorange: PropTypes.bool,
dragmode: PropTypes.string,
diff --git a/gui/src/components/search/Filter.js b/gui/src/components/search/Filter.js
index 27d92211bbdb3c55a92269823df67fbe383f09b4..efd69fd370365a559ea3997eb647d74d9d3464c8 100644
--- a/gui/src/components/search/Filter.js
+++ b/gui/src/components/search/Filter.js
@@ -125,20 +125,20 @@ export class Filter {
this.quantity = params?.quantity || def?.quantity
this.schema = params?.schema || def?.schema
- function getRepeats(def) {
+ function getRepeatsSection(def) {
+ return isNil(def?.repeats)
+ ? false
+ : def.repeats
+ }
+ function getRepeatsQuantity(def) {
if (!isEmpty(def?.shape)) return true
- if (!isNil(def?.repeats)) {
- return def.repeats
- } else if (parent) {
- return getRepeats(parent)
- }
- return false
+ return getRepeatsSection(def)
}
this.dtype = params?.dtype || getDatatype(def)
this.description = params?.description || def?.description
this.unit = params?.unit || def?.unit
- this.dimension = def?.unit && new Unit(def?.unit).dimension()
+ this.dimension = def?.unit ? new Unit(def?.unit).dimension() : 'dimensionless'
this.label = params?.label || formatLabel(this.name)
let parentName
if (parent) {
@@ -166,7 +166,9 @@ export class Filter {
this.aggs = params?.aggs
this.requestQuantity = params?.requestQuantity
this.nested = params?.nested === undefined ? false : params?.nested
- this.repeats = params?.repeats === undefined ? getRepeats(def) : params?.repeats
+ this.repeats = params?.repeats === undefined ? getRepeatsQuantity(def) : params?.repeats
+ this.repeats_section = getRepeatsSection(def)
+ this.scalar = isEmpty(def?.shape)
this.global = params?.global === undefined ? false : params?.global
this.section = !isNil(def?.nested)
this.customSerialization = !!params?.serializerExact
diff --git a/gui/src/components/search/FilterRegistry.js b/gui/src/components/search/FilterRegistry.js
index 89b0b7d1427869f48452643583b0090cd16044a5..57ade3c7eec52d0c412d343bb4e5bdee72d070e8 100644
--- a/gui/src/components/search/FilterRegistry.js
+++ b/gui/src/components/search/FilterRegistry.js
@@ -256,12 +256,24 @@ registerFilter(
{name: 'sbu_coordination_number', ...numberHistogramQuantity}
]
)
+registerFilter(
+ 'results.material.elemental_composition',
+ idStructure,
+ nestedQuantity,
+ [
+ {name: 'element', ...termQuantity},
+ {name: 'atomic_fraction', ...numberHistogramQuantity},
+ {name: 'mass_fraction', ...numberHistogramQuantity}
+ ]
+)
registerFilter(
'results.material.topology.elemental_composition',
idStructure,
nestedQuantity,
[
- {name: 'element', ...termQuantity}
+ {name: 'element', ...termQuantity},
+ {name: 'atomic_fraction', ...numberHistogramQuantity},
+ {name: 'mass_fraction', ...numberHistogramQuantity}
]
)
registerFilter(
@@ -441,6 +453,16 @@ registerFilter(
{name: 'value', ...numberHistogramQuantity, scale: '1/4'}
]
)
+registerFilter(
+ 'results.properties.electronic.band_gap',
+ idElectronic,
+ nestedQuantity,
+ [
+ {name: 'type', ...termQuantity},
+ {name: 'value', ...numberHistogramQuantity, scale: '1/4'}
+ ]
+)
+registerFilter('results.properties.electronic.band_gap.provenance.label', idElectronic, termQuantity)
registerFilter(
'results.properties.optoelectronic.solar_cell',
idSolarCell,
diff --git a/gui/src/components/search/FilterTitle.js b/gui/src/components/search/FilterTitle.js
index 5e53bcbec174c427e7c7ed5545f3965423715b03..e1d3e2c80eb3444e320d7168c29aa92488729d18 100644
--- a/gui/src/components/search/FilterTitle.js
+++ b/gui/src/components/search/FilterTitle.js
@@ -56,6 +56,7 @@ const FilterTitle = React.memo(({
quantity,
label,
description,
+ unit,
variant,
full,
TooltipProps,
@@ -78,14 +79,18 @@ const FilterTitle = React.memo(({
? filterData[quantity]?.labelFull
: filterData[quantity]?.label)
if (!disableUnit) {
- const unit = filterData[quantity]?.unit
+ let finalUnit
if (unit) {
- const unitDef = new Unit(unit)
- finalLabel = `${finalLabel} (${unitDef.toSystem(units).label()})`
+ finalUnit = new Unit(unit).label()
+ } else if (filterData[quantity]?.unit) {
+ finalUnit = new Unit(filterData[quantity].unit).toSystem(units).label()
+ }
+ if (finalUnit) {
+ finalLabel = `${finalLabel} (${finalUnit})`
}
}
return finalLabel
- }, [filterData, quantity, units, label, disableUnit, full])
+ }, [filterData, quantity, units, unit, label, disableUnit, full])
// Determine the final description
const finalDescription = description || filterData[quantity]?.description || ''
@@ -112,6 +117,7 @@ const FilterTitle = React.memo(({
FilterTitle.propTypes = {
quantity: PropTypes.string,
label: PropTypes.string,
+ unit: PropTypes.string,
description: PropTypes.string,
variant: PropTypes.string,
full: PropTypes.bool,
diff --git a/gui/src/components/search/SearchBar.spec.js b/gui/src/components/search/SearchBar.spec.js
index 3d4b818a896739d8b0797753f25c173eaf3f8a0c..4411240dadbd8e80f5e538cec098f9caba2d1c96 100644
--- a/gui/src/components/search/SearchBar.spec.js
+++ b/gui/src/components/search/SearchBar.spec.js
@@ -62,7 +62,6 @@ describe('searchbar queries', function() {
const textInput = screen.getByRole('textbox')
await userEvent.type(textInput, input)
expect(screen.getByRole('textbox')).toHaveValue(input)
- expect(screen.getByText(type))
await userEvent.keyboard('{enter}')
expect(screen.getByRole('textbox')).toHaveValue('')
})
diff --git a/gui/src/components/search/conftest.spec.js b/gui/src/components/search/conftest.spec.js
index 36f3ac68c750170b1bb6ccccde10552b4b1ca66c..af45df7b7e6eed0078b56f223853d1d2cf230e12 100644
--- a/gui/src/components/search/conftest.spec.js
+++ b/gui/src/components/search/conftest.spec.js
@@ -27,7 +27,7 @@ import userEvent from '@testing-library/user-event'
import { SearchContext } from './SearchContext'
import { defaultFilterData } from './FilterRegistry'
import { format } from 'date-fns'
-import { DType } from '../../utils'
+import { DType, parseJMESPath } from '../../utils'
import { Unit } from '../units/Unit'
import { ui } from '../../config'
import { menuMap } from './menus/FilterMainMenu'
@@ -75,8 +75,8 @@ export async function expectFilterTitle(quantity, label, description, unit, disa
)
if (finalUnit) finalLabel = `${finalLabel} (${finalUnit})`
}
- await root.findByText(finalLabel)
- expect(root.getByTooltip(finalDescription)).toBeInTheDocument()
+ await root.findAllByText(finalLabel)
+ expect(root.getAllByTooltip(finalDescription)[0]).toBeInTheDocument()
}
/**
@@ -144,10 +144,22 @@ export async function expectWidgetTerms(widget, loaded, items, prompt, root = sc
* @param {object} widget The widget setup
* @param {bool} loaded Whether the data is already loaded
*/
-export async function expectWidgetScatterPlot(widget, loaded, root = screen) {
+export async function expectWidgetScatterPlot(widget, loaded, colorTitle, legend, root = screen) {
// Test immediately displayed elements
- await expectFilterTitle(widget.x)
- await expectFilterTitle(widget.y)
+ const {quantity: x} = parseJMESPath(widget.x.quantity)
+ const {quantity: y} = parseJMESPath(widget.y.quantity)
+ await expectFilterTitle(x)
+ await expectFilterTitle(y)
+ if (colorTitle) {
+ if (colorTitle.quantity) {
+ await expectFilterTitle(colorTitle.quantity)
+ } else {
+ await expectFilterTitle(undefined, colorTitle.title, colorTitle.unit)
+ }
+ }
+ for (const label of legend || []) {
+ root.getByText(label)
+ }
// Check that placeholder disappears
if (!loaded) {
diff --git a/gui/src/components/search/input/InputMetainfo.js b/gui/src/components/search/input/InputMetainfo.js
index 15faa08a9c1be44f0b896f154153dba56debc4eb..ae9304eacc7096603855f9c18b03e88ec9a6ada2 100644
--- a/gui/src/components/search/input/InputMetainfo.js
+++ b/gui/src/components/search/input/InputMetainfo.js
@@ -20,98 +20,29 @@ import React, {
useCallback,
useMemo,
useEffect,
- useRef,
useContext,
- createContext
+ createContext,
+ useRef
} from 'react'
import { makeStyles } from '@material-ui/core/styles'
import PropTypes from 'prop-types'
import { Tooltip, List, ListItemText, ListSubheader } from '@material-ui/core'
import HelpOutlineIcon from '@material-ui/icons/HelpOutline'
-import { getSchemaAbbreviation, getSuggestions } from '../../../utils'
+import { getSchemaAbbreviation, getSuggestions, parseJMESPath } from '../../../utils'
import { useSearchContext } from '../SearchContext'
import { VariableSizeList } from 'react-window'
import { InputText } from './InputText'
/**
- * A metainfo option shown as a suggestion.
+ * Wrapper around InputText that is specialized in showing metainfo options. The
+ * allowed options are controlled.
*/
-export const useMetainfoOptionStyles = makeStyles(theme => ({
- optionText: {
- flexGrow: 1,
- overflowX: 'scroll',
- '&::-webkit-scrollbar': {
- display: 'none'
- },
- '-ms-overflow-style': 'none',
- scrollbarWidth: 'none'
- },
- noWrap: {
- whiteSpace: 'nowrap'
- },
- option: {
- width: '100%',
- display: 'flex',
- alignItems: 'stretch',
- // The description icon is hidden until the item is hovered. It is not
- // removed from the document with "display: none" in order for the hover to
- // not change the layout which may cause other elements to shift around.
- '& .description': {
- visibility: "hidden",
- marginRight: theme.spacing(-0.5),
- display: 'flex',
- width: theme.spacing(5),
- marginLeft: theme.spacing(1),
- alignItems: 'center',
- justifyContent: 'center'
- },
- '&:hover .description': {
- visibility: "visible"
- }
- }
-}))
-export const MetainfoOption = ({id, options}) => {
- const styles = useMetainfoOptionStyles()
- const option = options[id]
- const primary = option.primary || option.definition?.quantity || option.key
- const dtype = option.dtype || option.definition?.dtype
- const schema = getSchemaAbbreviation(option.schema || option.definition?.schema)
- const secondary = option.secondary || ((dtype || schema)
- ? `${dtype} ${schema ? `| ${schema}` : ''}`
- : null)
- const description = option.description || option.definition?.description
-
- return <div className={styles.option}>
- <ListItemText
- primary={primary}
- secondary={secondary}
- className={styles.optionText}
- primaryTypographyProps={{className: styles.noWrap}}
- secondaryTypographyProps={{className: styles.noWrap}}
- />
- {description &&
- <Tooltip title={description || ''}>
- <div className="description">
- <HelpOutlineIcon fontSize="small" color="action"/>
- </div>
- </Tooltip>
- }
- </div>
-}
-
-MetainfoOption.propTypes = {
- id: PropTypes.string,
- options: PropTypes.object
-}
-
-/**
- * Wrapper around InputText that is specialized in showing metainfo options.
- */
-export const InputMetainfo = React.memo(({
+export const InputMetainfoControlled = React.memo(({
label,
value,
options,
error,
+ validate,
onChange,
onSelect,
onAccept,
@@ -122,7 +53,9 @@ export const InputMetainfo = React.memo(({
InputProps,
PaperComponent,
group,
- loading
+ loading,
+ disableValidation,
+ disableValidateOnSelect
}) => {
// Predefine all option objects, all option paths and also pre-tokenize the
// options for faster matching.
@@ -133,32 +66,35 @@ export const InputMetainfo = React.memo(({
return { keys, keysSet, filter }
}, [options])
+ const textProps = useMemo(() => {
+ return {
+ label,
+ ...TextFieldProps
+ }
+ }, [label, TextFieldProps])
+
// Used to validate the input and raise errors
- const validate = useCallback((value) => {
+ const validateFinal = useCallback((value) => {
+ if (disableValidation) {
+ return {valid: true, error: undefined}
+ }
const empty = !value || value.length === 0
if (optional && empty) {
return {valid: true, error: undefined}
} else if (empty) {
- return {valid: false, error: 'Please specify a value.'}
+ return {valid: false, error: 'Please specify a value'}
+ }
+ if (validate) {
+ return validate(value)
} else if (!(keysSet.has(value))) {
- return {valid: false, error: 'Invalid value for this field.'}
+ return {valid: false, error: 'Invalid value for this field'}
}
return {valid: true, error: undefined}
- }, [keysSet, optional])
-
- // Handles the final acceptance of a value
- const handleAccept = useCallback((key) => {
- const {valid, error} = validate(key)
- if (valid) {
- onAccept && onAccept(key, options[key])
- } else {
- onError && onError(error)
- }
- }, [validate, onError, onAccept, options])
+ }, [validate, keysSet, optional, disableValidation])
- // Handles the final acceptance of a value
+ // Handles the selectance of a suggested value
const handleSelect = useCallback((key) => {
- onSelect && onSelect(key, options[key])
+ onSelect?.(key, options[key])
}, [onSelect, options])
// Used to filter the shown options based on input
@@ -170,16 +106,15 @@ export const InputMetainfo = React.memo(({
return <InputText
value={value || null}
- label={label}
error={error}
onChange={onChange}
onSelect={handleSelect}
- onAccept={handleAccept}
+ onAccept={onAccept}
onBlur={onBlur}
onError={onError}
suggestions={keys}
ListboxComponent={ListboxMetainfo}
- TextFieldProps={TextFieldProps}
+ TextFieldProps={textProps}
PaperComponent={PaperComponent}
InputProps={InputProps}
groupBy={group && ((key) => options?.[key]?.group)}
@@ -188,10 +123,12 @@ export const InputMetainfo = React.memo(({
filterOptions={filterOptions}
loading={loading}
renderOption={(id) => <MetainfoOption id={id} options={options} />}
+ validate={validateFinal}
+ disableValidateOnSelect={disableValidateOnSelect}
/>
})
-InputMetainfo.propTypes = {
+InputMetainfoControlled.propTypes = {
label: PropTypes.string,
value: PropTypes.string,
options: PropTypes.objectOf(PropTypes.shape({
@@ -205,6 +142,7 @@ InputMetainfo.propTypes = {
group: PropTypes.string // Optional group information
})),
error: PropTypes.string,
+ validate: PropTypes.func, // Optional custom validation function
onChange: PropTypes.func,
onSelect: PropTypes.func,
onAccept: PropTypes.func,
@@ -215,79 +153,104 @@ InputMetainfo.propTypes = {
TextFieldProps: PropTypes.object,
InputProps: PropTypes.object,
PaperComponent: PropTypes.any,
- loading: PropTypes.bool
+ loading: PropTypes.bool,
+ disableValidation: PropTypes.bool,
+ disableValidateOnSelect: PropTypes.bool
}
-InputMetainfo.defaultProps = {
- TextFieldProps: {label: "quantity"}
+InputMetainfoControlled.defaultProps = {
+ label: "quantity"
}
/**
- * Wrapper around InputMetainfo which automatically shows suggestions and only
- * accepts metainfo that exist in the current search context.
+ * Wrapper around InputText that is specialized in showing metainfo options. The
+ * allowed options are uncontrolled: they are specified by the current
+ * SearchContext.
*/
-export const InputSearchMetainfo = React.memo(({
- value,
- label,
- error,
- onChange,
- onSelect,
- onAccept,
- onError,
+export const InputMetainfo = React.memo(({
dtypes,
dtypesRepeatable,
- optional,
- disableNonAggregatable
+ disableNonAggregatable,
+ ...rest
}) => {
const { filterData } = useSearchContext()
// Fetch the available metainfo names and create options that are compatible
// with InputMetainfo.
- const suggestions = useMemo(() => {
- const suggestions = Object.fromEntries(
- Object.entries(filterData)
- .filter(([key, data]) => {
- if (disableNonAggregatable && !data.aggregatable) return false
- const dtype = data?.dtype
- return data?.repeats
- ? dtypesRepeatable?.has(dtype)
- : dtypes?.has(dtype)
- })
- .map(([key, data]) => [key, {
- key: key,
- definition: data
- }])
- )
- return suggestions
+ const options = useMemo(() => {
+ return getMetainfoOptions(filterData, dtypes, dtypesRepeatable, disableNonAggregatable)
}, [filterData, dtypes, dtypesRepeatable, disableNonAggregatable])
- return <InputMetainfo
- options={suggestions}
- value={value}
- label={label}
- error={error}
- onChange={onChange}
- onSelect={onSelect}
- onAccept={onAccept}
- onError={onError}
- optional={optional}
+ return <InputMetainfoControlled
+ options={options}
+ {...rest}
/>
})
-InputSearchMetainfo.propTypes = {
- label: PropTypes.string,
- value: PropTypes.string,
- error: PropTypes.string,
- onChange: PropTypes.func,
- onSelect: PropTypes.func,
- onAccept: PropTypes.func,
- onError: PropTypes.func,
+InputMetainfo.propTypes = {
+ /* List of allowed data types for non-repeatable quantities. */
+ dtypes: PropTypes.object,
+ /* List of allowed data types for repeatable quantities. */
+ dtypesRepeatable: PropTypes.object,
+ /* Whether non-aggregatable values are excluded */
+ disableNonAggregatable: PropTypes.bool
+}
+
+/**
+ * Wrapper around InputText which accepts JMESPath syntax for quantities. The
+ * allowed quantities are uncontrolled: they are specified by the current
+ * SearchContext.
+ */
+export const InputJMESPath = React.memo(React.forwardRef(({
+ dtypes,
+ dtypesRepeatable,
+ disableNonAggregatable,
+ ...rest
+}, ref) => {
+ const { filterData } = useSearchContext()
+
+ // Fetch the available metainfo names and create options that are compatible
+ // with InputMetainfo.
+ const [options, keysSet] = useMemo(() => {
+ const options = getMetainfoOptions(filterData, dtypes, dtypesRepeatable, disableNonAggregatable)
+ const keysSet = new Set(Object.keys(options))
+ return [options, keysSet]
+ }, [filterData, dtypes, dtypesRepeatable, disableNonAggregatable])
+
+ // Used to validate the JMESPath input
+ const validate = useCallback((value) => {
+ const {quantity, path, extras, error: errorParse, schema} = parseJMESPath(value)
+ if (errorParse) {
+ return {valid: false, error: 'Invalid JMESPath query, please check your syntax.'}
+ }
+ if (!(keysSet.has(quantity))) {
+ return {valid: false, error: `The quantity "${quantity}" is not available.`}
+ }
+ for (const extra of extras) {
+ if (!filterData[extra]) {
+ return {valid: false, error: `The quantity "${extra}" is not available.`}
+ }
+ }
+ if (filterData[quantity].repeats_section && quantity === path + schema) {
+ return {valid: false, error: `The quantity "${quantity}" is contained in at least one repeatable section. Please use JMESPath syntax to select one or more target sections.`}
+ }
+ return {valid: true, error: undefined}
+ }, [keysSet, filterData])
+
+ return <InputMetainfoControlled
+ options={options}
+ validate={validate}
+ disableValidateOnSelect
+ ref={ref}
+ {...rest}
+ />
+}))
+
+InputJMESPath.propTypes = {
/* List of allowed data types for non-repeatable quantities. */
dtypes: PropTypes.object,
/* List of allowed data types for repeatable quantities. */
dtypesRepeatable: PropTypes.object,
- /* Whether the value is optional */
- optional: PropTypes.bool,
/* Whether non-aggregatable values are excluded */
disableNonAggregatable: PropTypes.bool
}
@@ -376,3 +339,99 @@ export function renderRow({ data, index, style }) {
}
})
}
+
+/* A metainfo option shown as a suggestion.
+ */
+export const useMetainfoOptionStyles = makeStyles(theme => ({
+ optionText: {
+ flexGrow: 1,
+ overflowX: 'scroll',
+ '&::-webkit-scrollbar': {
+ display: 'none'
+ },
+ '-ms-overflow-style': 'none',
+ scrollbarWidth: 'none'
+ },
+ noWrap: {
+ whiteSpace: 'nowrap'
+ },
+ option: {
+ width: '100%',
+ display: 'flex',
+ alignItems: 'stretch',
+ // The description icon is hidden until the item is hovered. It is not
+ // removed from the document with "display: none" in order for the hover to
+ // not change the layout which may cause other elements to shift around.
+ '& .description': {
+ visibility: "hidden",
+ marginRight: theme.spacing(-0.5),
+ display: 'flex',
+ width: theme.spacing(5),
+ marginLeft: theme.spacing(1),
+ alignItems: 'center',
+ justifyContent: 'center'
+ },
+ '&:hover .description': {
+ visibility: "visible"
+ }
+ }
+}))
+export const MetainfoOption = ({id, options}) => {
+ const styles = useMetainfoOptionStyles()
+ const option = options[id]
+ const primary = option.primary || option.definition?.quantity || option.key
+ const dtype = option.dtype || option.definition?.dtype
+ const schema = getSchemaAbbreviation(option.schema || option.definition?.schema)
+ const secondary = option.secondary || ((dtype || schema)
+ ? `${dtype} ${schema ? `| ${schema}` : ''}`
+ : null)
+ const description = option.description || option.definition?.description
+
+ return <div className={styles.option}>
+ <ListItemText
+ primary={primary}
+ secondary={secondary}
+ className={styles.optionText}
+ primaryTypographyProps={{className: styles.noWrap}}
+ secondaryTypographyProps={{className: styles.noWrap}}
+ />
+ {description &&
+ <Tooltip title={description || ''}>
+ <div className="description">
+ <HelpOutlineIcon fontSize="small" color="action"/>
+ </div>
+ </Tooltip>
+ }
+ </div>
+}
+
+MetainfoOption.propTypes = {
+ id: PropTypes.string,
+ options: PropTypes.object
+}
+
+/**
+ * Used to filter a set of filterData according to the given filtering options.
+ *
+ * @param {*} filterData The filterData to filter
+ * @param {*} dtypes Included data types as a set
+ * @param {*} dtypesRepeatable Included repeatabel data types as a set
+ * @param {*} disableNonAggregatable Whether to filter out non-aggregatable filters
+ * @returns Object containing the filtered filters
+ */
+function getMetainfoOptions(filterData, dtypes, dtypesRepeatable, disableNonAggregatable) {
+ return Object.fromEntries(
+ Object.entries(filterData)
+ .filter(([key, data]) => {
+ if (disableNonAggregatable && !data.aggregatable) return false
+ const dtype = data?.dtype
+ return data?.repeats
+ ? dtypesRepeatable?.has(dtype)
+ : dtypes?.has(dtype)
+ })
+ .map(([key, data]) => [key, {
+ key: key,
+ definition: data
+ }])
+ )
+}
diff --git a/gui/src/components/search/input/InputMetainfo.spec.js b/gui/src/components/search/input/InputMetainfo.spec.js
new file mode 100644
index 0000000000000000000000000000000000000000..0bc65da2fe6cbb29ca35a3e8602210aa50db9b98
--- /dev/null
+++ b/gui/src/components/search/input/InputMetainfo.spec.js
@@ -0,0 +1,65 @@
+/*
+ * Copyright The NOMAD Authors.
+ *
+ * This file is part of NOMAD. See https://nomad-lab.eu for further info.
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+import React from 'react'
+import userEvent from '@testing-library/user-event'
+import { render, screen } from '../../conftest.spec'
+import { InputJMESPath } from './InputMetainfo'
+import { SearchContext } from '../SearchContext'
+import { ui } from '../../../config'
+import { DType } from '../../../utils'
+
+const context = ui.apps.options.entries
+
+test.each([
+ ['filter exists', 'results.material.n_elements', null],
+ ['filter does not exist', 'not.present', "The quantity \"not.present\" is not available."],
+ ['valid jmespath', 'results.material.n_elements[0]', null],
+ ['invalid jmespath', 'results.material.n_elements[0', 'Invalid JMESPath query, please check your syntax.']
+])('%s', async (name, input, error) => {
+ const onErrorMock = jest.fn()
+ const onAcceptMock = jest.fn()
+ const onChangeMock = jest.fn()
+ render(
+ <SearchContext
+ resource={context.resource}
+ initialPagination={context.pagination}
+ initialColumns={context.columns}
+ initialRows={context.rows}
+ initialFilters={context?.filters}
+ initialFilterMenus={context.filter_menus}
+ initialFiltersLocked={context.filters_locked}
+ initialDashboard={context?.dashboard}
+ initialSearchSyntaxes={context?.search_syntaxes}
+ >
+ <InputJMESPath
+ value={input}
+ onAccept={onAcceptMock}
+ onError={onErrorMock}
+ onChange={onChangeMock}
+ dtypes={new Set([DType.String, DType.Int])}
+ />
+ </SearchContext>
+ )
+ const textInput = screen.getByRole('textbox')
+ await userEvent.type(textInput, '{Enter}')
+ if (error) {
+ expect(onErrorMock).toHaveBeenCalledWith(error)
+ } else {
+ expect(onAcceptMock).toHaveBeenCalledWith(input, undefined)
+ }
+})
diff --git a/gui/src/components/search/input/InputText.js b/gui/src/components/search/input/InputText.js
index 23a370c42202fed7b224c974c220687dd9c2c947..ef41ea725b4887040cf3ac73ad86c14958602b4e 100644
--- a/gui/src/components/search/input/InputText.js
+++ b/gui/src/components/search/input/InputText.js
@@ -15,7 +15,7 @@
* See the License for the specific language governing permissions and
* limitations under the License.
*/
-import React, { useCallback, useState, useMemo, useRef } from 'react'
+import React, { useCallback, useState, useMemo, useRef, useEffect } from 'react'
import { makeStyles, useTheme } from '@material-ui/core/styles'
import PropTypes from 'prop-types'
import clsx from 'clsx'
@@ -119,7 +119,9 @@ export const InputText = React.memo(({
InputProps,
PaperComponent,
disableClearable,
- disableAcceptOnBlur
+ disableAcceptOnBlur,
+ validate,
+ disableValidateOnSelect
}) => {
const theme = useTheme()
const styles = useInputTextStyles({classes: classes, theme: theme})
@@ -137,6 +139,36 @@ export const InputText = React.memo(({
setOpen(false)
}, [onChange, onError])
+ const handleAccept = useCallback((value) => {
+ const {valid, error, data} = validate ? validate(value) : {valid: true, error: undefined, data: undefined}
+ if (valid) {
+ onAccept?.(value && value.trim(), data)
+ } else {
+ onError?.(error)
+ }
+ }, [onAccept, validate, onError])
+
+ // Validate the initial value if it is non-empty.
+ useEffect(() => {
+ if (!(isNil(value) || value?.trim?.() === '')) {
+ handleAccept(value)
+ }
+ // eslint-disable-next-line react-hooks/exhaustive-deps
+ }, [])
+
+ const handleSelect = useCallback((value) => {
+ if (disableValidateOnSelect) {
+ onSelect?.(value && value.trim())
+ } else {
+ const {valid, error, data} = validate ? validate(value) : {valid: true, error: undefined, data: undefined}
+ if (valid) {
+ onSelect?.(value && value.trim(), data)
+ } else {
+ onError?.(error)
+ }
+ }
+ }, [onSelect, disableValidateOnSelect, validate, onError])
+
// Handle item highlighting: items can he highlighted with mouse or keyboard.
const handleHighlight = useCallback((event, value, reason) => {
onHighlight?.(value, reason)
@@ -146,8 +178,8 @@ export const InputText = React.memo(({
// Handle blur
const handleBlur = useCallback(() => {
onBlur?.()
- !disableAcceptOnBlur && onAccept?.(value)
- }, [onBlur, onAccept, value, disableAcceptOnBlur])
+ !disableAcceptOnBlur && handleAccept(value)
+ }, [onBlur, handleAccept, value, disableAcceptOnBlur])
// Handles special key presses
const handleKeyDown = useCallback((event) => {
@@ -166,15 +198,15 @@ export const InputText = React.memo(({
// or if menu is not open submit the value.
if (event.key === 'Enter') {
if (open && highlightRef.current) {
- onSelect?.(getOptionLabel(highlightRef.current).trim())
+ handleSelect?.(getOptionLabel(highlightRef.current).trim())
} else {
- onAccept?.(value && value.trim())
+ handleAccept(value && value.trim())
}
event.stopPropagation()
event.preventDefault()
setOpen(false)
}
- }, [open, suggestions, onSelect, onAccept, value, getOptionLabel, clearInputValue, highlightRef])
+ }, [open, suggestions, handleSelect, handleAccept, value, getOptionLabel, clearInputValue, highlightRef])
// Handle input events. Errors are cleaned in input change, regular typing
// emits onChange, selection with mouse emits onSelect.
@@ -183,12 +215,12 @@ export const InputText = React.memo(({
onError && onError(undefined)
if (event) {
if (reason === 'reset') {
- onSelect?.(value)
+ handleSelect?.(value)
} else {
onChange?.(value)
}
}
- }, [onChange, onSelect, onError])
+ }, [onChange, handleSelect, onError])
return <div className={clsx(className, styles.root)}>
<Autocomplete
@@ -303,6 +335,8 @@ InputText.propTypes = {
disableClearable: PropTypes.bool,
autoHighlight: PropTypes.bool,
disableAcceptOnBlur: PropTypes.bool,
+ validate: PropTypes.func, // Function that can be used to validate the input
+ disableValidateOnSelect: PropTypes.bool, // Whether validation on selecting autocompletion value should be disabled
suggestAllOnFocus: PropTypes.bool, // Whether to provide all suggestion values when input is focused
showOpenSuggestions: PropTypes.bool, // Whether to show button for opening suggestions
className: PropTypes.string,
diff --git a/gui/src/components/search/menus/FilterSubMenuCustomQuantities.js b/gui/src/components/search/menus/FilterSubMenuCustomQuantities.js
index a7c7bff626715d8af28b9dc7886d0ec1bd179ecc..bff2e151f9b0344d92a7098e57026358ee4cba21 100644
--- a/gui/src/components/search/menus/FilterSubMenuCustomQuantities.js
+++ b/gui/src/components/search/menus/FilterSubMenuCustomQuantities.js
@@ -40,7 +40,7 @@ import { StringEditQuantity } from '../../editQuantity/StringEditQuantity'
import { EnumEditQuantity } from '../../editQuantity/EnumEditQuantity'
import { DateTimeEditQuantity, DateEditQuantity } from '../../editQuantity/DateTimeEditQuantity'
import { editQuantityComponents } from '../../editQuantity/EditQuantity'
-import { InputMetainfo } from '../../search/input/InputMetainfo'
+import { InputMetainfoControlled } from '../../search/input/InputMetainfo'
import { DType, getDatatype, rsplit, parseQuantityName } from '../../../utils'
import { InputTextField } from '../input/InputText'
@@ -192,7 +192,7 @@ const QuantityFilter = React.memo(({quantities, filter, onChange}) => {
return (<React.Fragment>
<Box display="flex" flexWrap="wrap" flexDirection="row" alignItems="flex-start" marginTop={1}>
<Box marginBottom={1} width="100%">
- <InputMetainfo
+ <InputMetainfoControlled
options={options}
value={id}
onChange={handleIdChange}
diff --git a/gui/src/components/search/widgets/Dashboard.js b/gui/src/components/search/widgets/Dashboard.js
index 3b4b8b711ebed871aacffd3e3ae1536f20f492f1..a33c766b7041af5fa902f6683c95f29bc0d2c476 100644
--- a/gui/src/components/search/widgets/Dashboard.js
+++ b/gui/src/components/search/widgets/Dashboard.js
@@ -29,6 +29,7 @@ import {
DialogTitle,
withStyles
} from '@material-ui/core'
+import { isArray, cloneDeep } from 'lodash'
import CodeIcon from '@material-ui/icons/Code'
import ExpandMoreIcon from '@material-ui/icons/ExpandMore'
import ExpandLessIcon from '@material-ui/icons/ExpandLess'
@@ -37,13 +38,13 @@ import ReplayIcon from '@material-ui/icons/Replay'
import WidgetGrid from './WidgetGrid'
import { Actions, Action } from '../../Actions'
import { useSearchContext } from '../SearchContext'
-import { WidgetScatterPlotEdit, schemaWidgetScatterPlot } from './WidgetScatterPlot'
+import { WidgetScatterPlotEdit, schemaWidgetScatterPlot } from './WidgetScatterPlotEdit'
import { WidgetHistogramEdit, schemaWidgetHistogram } from './WidgetHistogram'
import { WidgetTermsEdit, schemaWidgetTerms } from './WidgetTerms'
import { WidgetPeriodicTableEdit, schemaWidgetPeriodicTable } from './WidgetPeriodicTable'
import InputConfig from '../input/InputConfig'
+import { cleanse } from '../../../utils'
import Markdown from '../../Markdown'
-import { isArray } from 'lodash'
import { getWidgetsObject } from './Widget'
import { ContentButton } from '../../buttons/SourceDialogButton'
@@ -252,7 +253,7 @@ const Dashboard = React.memo(() => {
{widgets && Object.entries(widgets).map(([id, value]) => {
if (!value.editing) return null
const comp = {
- scatterplot: <WidgetScatterPlotEdit key={id} {...value}/>,
+ scatterplot: <WidgetScatterPlotEdit key={id} widget={value}/>,
periodictable: <WidgetPeriodicTableEdit key={id} {...value}/>,
histogram: <WidgetHistogramEdit key={id} {...value}/>,
terms: <WidgetTermsEdit key={id} {...value}/>
@@ -290,8 +291,7 @@ const schemas = {
* A button that displays a dialog that can be used to modify the current
* dashboard setup.
*/
-export const DashboardExportButton = React.memo((props) => {
- const {tooltip, title, DialogProps, ButtonProps} = props
+export const DashboardExportButton = React.memo(({tooltip, title, DialogProps, ButtonProps}) => {
const {useWidgetsState} = useSearchContext()
const [widgets, setWidgets] = useWidgetsState()
const [widgetExport, setWidgetExport] = useState()
@@ -302,11 +302,19 @@ export const DashboardExportButton = React.memo((props) => {
// The widget export data. Only reacts if the menu is open.
useEffect(() => {
if (!open) return
+ // Work on a copy: data in Recoil is unmutable
+ const widgetsExport = cloneDeep(widgets)
+
const exp = Object
- .values(widgets)
+ .values(widgetsExport)
.map((widget) => {
const schema = schemas[widget.type]
const casted = schema?.cast(widget, {stripUnknown: true})
+
+ // Remove undefined values. YUP cannot do this, and the YAML
+ // serialization will otherwise include these.
+ cleanse(casted)
+
// Perform custom sort: type first, layout last
const sorted = {}
if (casted['type']) sorted['type'] = casted['type']
diff --git a/gui/src/components/search/widgets/Dashboard.spec.js b/gui/src/components/search/widgets/Dashboard.spec.js
index 848e8f476f47fd430f673f522e4e93f1cd167d8b..1ce25ff33819efea48a856e2ddf50faf3f96de96 100644
--- a/gui/src/components/search/widgets/Dashboard.spec.js
+++ b/gui/src/components/search/widgets/Dashboard.spec.js
@@ -89,9 +89,9 @@ describe('displaying an initial widget and removing it', () => {
type: 'scatterplot',
label: 'Test label',
description: 'Custom scatter plot',
- x: 'results.properties.optoelectronic.solar_cell.open_circuit_voltage',
- y: 'results.properties.optoelectronic.solar_cell.efficiency',
- color: 'results.properties.optoelectronic.solar_cell.short_circuit_current_density',
+ x: {quantity: 'results.properties.optoelectronic.solar_cell.open_circuit_voltage'},
+ y: {quantity: 'results.properties.optoelectronic.solar_cell.efficiency'},
+ markers: {color: {quantity: 'results.properties.optoelectronic.solar_cell.short_circuit_current_density'}},
size: 1000,
autorange: true,
editing: false,
diff --git a/gui/src/components/search/widgets/Widget.js b/gui/src/components/search/widgets/Widget.js
index 0eb1da5224b56fdd27d6ba979c536c003091933d..38d9aaf83a5522ba2a0f67267c8402f08c2802e6 100644
--- a/gui/src/components/search/widgets/Widget.js
+++ b/gui/src/components/search/widgets/Widget.js
@@ -18,7 +18,7 @@
import React, { useCallback, useMemo } from 'react'
import clsx from 'clsx'
import PropTypes from 'prop-types'
-import { cloneDeep } from 'lodash'
+import { cloneDeep, isNil } from 'lodash'
import { object, string, number } from 'yup'
import { makeStyles } from '@material-ui/core/styles'
import { Edit } from '@material-ui/icons'
@@ -88,7 +88,7 @@ export const schemaLayout = object({
'is-integer-or-infinity',
// eslint-disable-next-line no-template-curly-in-string
'${path} is not a valid integer number',
- (value, context) => Number.isInteger(value) || value === Infinity
+ (value, context) => Number.isInteger(value) || value === Infinity || isNil(value)
),
y: number().integer(),
w: number().integer(),
@@ -109,6 +109,19 @@ export const schemaWidget = object({
editing: string().strip(),
visible: string().strip()
})
+export const schemaAxis = object({
+ quantity: string().required(),
+ unit: string().nullable(),
+ title: string().nullable()
+})
+export const schemaAxisOptional = object({
+ quantity: string().nullable(),
+ unit: string().nullable(),
+ title: string().nullable()
+})
+export const schemaMarkers = object({
+ color: schemaAxisOptional
+})
/**
* Transforms a list of widgets into the internal object representation.
diff --git a/gui/src/components/search/widgets/WidgetEdit.js b/gui/src/components/search/widgets/WidgetEdit.js
index 706e7b612d505edae39e8e2d922c25f8af537d99..6d5474579bf85c17f33def7b7d60be3c186f2241 100644
--- a/gui/src/components/search/widgets/WidgetEdit.js
+++ b/gui/src/components/search/widgets/WidgetEdit.js
@@ -15,7 +15,7 @@
* See the License for the specific language governing permissions and
* limitations under the License.
*/
-import React, {useCallback, useState} from 'react'
+import React, {useCallback} from 'react'
import PropTypes from 'prop-types'
import {
List,
@@ -26,14 +26,11 @@ import {
DialogContent,
DialogTitle,
makeStyles,
- withStyles,
- Typography,
- Accordion as MuiAccordion,
- AccordionDetails as MuiAccordionDetails,
- AccordionSummary as MuiAccordionSummary
+ MenuItem,
+ TextField,
+ Typography
} from '@material-ui/core'
import { useSearchContext } from '../SearchContext'
-import ExpandMoreIcon from '@material-ui/icons/ExpandMore'
/**
* A dialog that is used to configure a widget.
@@ -47,39 +44,46 @@ export const WidgetEditDialog = React.memo(({id, title, open, visible, onAccept,
const styles = useStyles()
const { useRemoveWidget } = useSearchContext()
const removeWidget = useRemoveWidget()
- const handleClose = useCallback(() => {
- // If the widget has not bee visualized, then closing the dialog deletes
- // the widget completely.
- onClose && onClose()
- if (!visible) {
- removeWidget(id)
- }
- }, [onClose, removeWidget, id, visible])
- const handleAccept = useCallback(() => {
- onAccept && onAccept()
- }, [onAccept])
+ const handleClose = useCallback((event, reason) => {
+ // Do not close dialog on backdrop click: user may lose lot of filled info
+ // accidentally
+ if (reason === 'backdropClick') {
+ return
+ }
- return <Dialog
- fullWidth={true}
- maxWidth="sm"
- open={open}
- classes={{paperWidthSm: styles.width}}
- onClose={handleClose}
- >
- <DialogTitle>{title || ''}</DialogTitle>
- <DialogContent>
- {children}
- </DialogContent>
- <DialogActions>
- <Button onClick={handleClose} color="primary">
- Cancel
- </Button>
- <Button disabled={!!error} onClick={handleAccept} color="primary">
- Done
- </Button>
- </DialogActions>
- </Dialog>
+ // If the widget has not bee visualized, then closing the dialog deletes
+ // the widget completely.
+ onClose && onClose()
+ if (!visible) {
+ removeWidget(id)
+ }
+ }, [id, onClose, removeWidget, visible])
+
+ const handleAccept = useCallback(() => {
+ onAccept && onAccept()
+ }, [onAccept])
+
+ return <Dialog
+ fullWidth={true}
+ maxWidth="sm"
+ open={open}
+ classes={{paperWidthSm: styles.width}}
+ onClose={handleClose}
+ >
+ <DialogTitle>{title || ''}</DialogTitle>
+ <DialogContent>
+ {children}
+ </DialogContent>
+ <DialogActions>
+ <Button onClick={handleClose} color="primary">
+ Cancel
+ </Button>
+ <Button disabled={!!error} onClick={handleAccept} color="primary">
+ Done
+ </Button>
+ </DialogActions>
+ </Dialog>
})
WidgetEditDialog.propTypes = {
@@ -91,47 +95,12 @@ WidgetEditDialog.propTypes = {
onAccept: PropTypes.func,
error: PropTypes.bool,
children: PropTypes.node
+
}
/**
* A group of options in an edit dialog.
*/
-
-const Accordion = withStyles((theme) => ({
- root: {
- boxShadow: 'none',
- margin: 0,
- '&$expanded': {
- margin: 0
- }
- },
- expanded: {
- margin: 0
- }
-}))(MuiAccordion)
-
-const AccordionDetails = withStyles((theme) => ({
- root: {
- padding: theme.spacing(0)
- }
-}))(MuiAccordionDetails)
-
-const AccordionSummary = withStyles((theme) => ({
- root: {
- minHeight: 24,
- padding: 0,
- '&$expanded': {
- minHeight: 24
- }
- },
- content: {
- '&$expanded': {
- margin: '0px 0'
- }
- },
- expanded: {}
-}))(MuiAccordionSummary)
-
const useEditGroupStyles = makeStyles((theme) => ({
heading: {
color: theme.palette.primary.main
@@ -142,23 +111,13 @@ const useEditGroupStyles = makeStyles((theme) => ({
}))
export const WidgetEditGroup = React.memo(({title, children}) => {
const styles = useEditGroupStyles()
- const [expanded, setExpanded] = useState(true)
- return <Accordion expanded={expanded} onChange={() => { setExpanded(old => !old) }}>
- <AccordionSummary
- expandIcon={<ExpandMoreIcon />}
- IconButtonProps={{
- size: "small"
- }}
- >
- <Typography variant="button" className={styles.heading}>{title}</Typography>
- </AccordionSummary>
- <AccordionDetails>
- <List dense className={styles.list}>
- {children}
- </List>
- </AccordionDetails>
- </Accordion>
+ return <>
+ <Typography variant="button" className={styles.heading}>{title}</Typography>
+ <List dense className={styles.list}>
+ {children}
+ </List>
+ </>
})
WidgetEditGroup.propTypes = {
@@ -178,3 +137,30 @@ export const WidgetEditOption = React.memo(({children}) => {
WidgetEditOption.propTypes = {
children: PropTypes.node
}
+
+/**
+ * Select (=dropdown) component for widget edit.
+ */
+export const WidgetEditSelect = React.memo(({label, disabled, options, value, onChange}) => {
+ return <TextField
+ select
+ fullWidth
+ label={label}
+ variant="filled"
+ value={value || ''}
+ onChange={onChange}
+ disabled={disabled}
+ >
+ {Object.entries(options).map(([key, value]) =>
+ <MenuItem value={value} key={key}>{key}</MenuItem>
+ )}
+ </TextField>
+})
+
+WidgetEditSelect.propTypes = {
+ label: PropTypes.string,
+ disabled: PropTypes.bool,
+ options: PropTypes.object,
+ value: PropTypes.oneOfType([PropTypes.string, PropTypes.number]),
+ onChange: PropTypes.func
+}
diff --git a/gui/src/components/search/widgets/WidgetGrid.js b/gui/src/components/search/widgets/WidgetGrid.js
index 8dc16bffca0983c26a1db39dffc94bb03342bbfd..f3b2dcd5831b3613b64e44d6ddd7d312f5f3f9c1 100644
--- a/gui/src/components/search/widgets/WidgetGrid.js
+++ b/gui/src/components/search/widgets/WidgetGrid.js
@@ -291,7 +291,7 @@ const WidgetGrid = React.memo(({
}
}, [width])
- // The layouts are stored when they are changed. This allows retaining the the
+ // The layouts are stored when they are changed. This allows retaining the
// layout for each breakpoint individually. Notice that we need to feed in the
// changed layout back to the component so that it works in a controlled
// manner.
diff --git a/gui/src/components/search/widgets/WidgetHistogram.js b/gui/src/components/search/widgets/WidgetHistogram.js
index 3f2d2d8eb3362f7122b1cc067cbfda6f15d6c6b1..34aeab59b0dd6fa1e98af0f45ac5e100f8baff7a 100644
--- a/gui/src/components/search/widgets/WidgetHistogram.js
+++ b/gui/src/components/search/widgets/WidgetHistogram.js
@@ -25,7 +25,7 @@ import {
FormControlLabel
} from '@material-ui/core'
import { useSearchContext } from '../SearchContext'
-import { InputSearchMetainfo } from '../input/InputMetainfo'
+import { InputMetainfo } from '../input/InputMetainfo'
import { Widget, schemaWidget } from './Widget'
import { ActionCheckbox, ActionSelect } from '../../Actions'
import { WidgetEditDialog, WidgetEditGroup, WidgetEditOption } from './WidgetEdit'
@@ -166,7 +166,7 @@ export const WidgetHistogramEdit = React.memo((props) => {
>
<WidgetEditGroup title="x axis">
<WidgetEditOption>
- <InputSearchMetainfo
+ <InputMetainfo
label="quantity"
value={settings.quantity}
error={errors.quantity}
diff --git a/gui/src/components/search/widgets/WidgetScatterPlot.js b/gui/src/components/search/widgets/WidgetScatterPlot.js
index a7ed2946814ee4cc54e7b5a0d7bda707ea4aea50..87d641ec7b4decba864494d5bc6d8f7760a33c74 100644
--- a/gui/src/components/search/widgets/WidgetScatterPlot.js
+++ b/gui/src/components/search/widgets/WidgetScatterPlot.js
@@ -17,21 +17,20 @@
*/
import React, {useCallback, useEffect, useMemo, useRef, useState} from 'react'
import PropTypes from 'prop-types'
-import { string, number, bool } from 'yup'
-import { isEmpty } from 'lodash'
+import { number, bool, reach } from 'yup'
+import jmespath from 'jmespath'
+import { isEmpty, isArray, isEqual, cloneDeep, range, isNil, flattenDeep } from 'lodash'
import {
Divider,
- TextField,
- MenuItem,
Tooltip,
makeStyles,
Checkbox,
FormControlLabel
} from '@material-ui/core'
-import { ToggleButton, ToggleButtonGroup } from '@material-ui/lab'
-import { InputSearchMetainfo } from '../input/InputMetainfo'
-import { Widget, schemaWidget } from './Widget'
-import { WidgetEditDialog, WidgetEditGroup, WidgetEditOption } from './WidgetEdit'
+import { ToggleButton, ToggleButtonGroup, Alert } from '@material-ui/lab'
+import { InputJMESPath } from '../input/InputMetainfo'
+import { Widget, schemaWidget, schemaAxis, schemaMarkers } from './Widget'
+import { WidgetEditDialog, WidgetEditGroup, WidgetEditOption, WidgetEditSelect } from './WidgetEdit'
import { useSearchContext } from '../SearchContext'
import Floatable from '../../visualization/Floatable'
import PlotScatter from '../../plotting/PlotScatter'
@@ -39,15 +38,21 @@ import { Action, ActionCheckbox } from '../../Actions'
import { CropFree, PanTool, Fullscreen, Replay } from '@material-ui/icons'
import { autorangeDescription } from './WidgetHistogram'
import { styled } from '@material-ui/core/styles'
-import { DType } from '../../../utils'
+import { DType, setDeep, parseJMESPath } from '../../../utils'
import { Quantity } from '../../units/Quantity'
import { Unit } from '../../units/Unit'
import { useUnitContext } from '../../units/UnitContext'
+import { InputTextField } from '../input/InputText'
+import UnitInput from '../../units/UnitInput'
// Predefined in order to not break memoization
const dtypesNumeric = new Set([DType.Int, DType.Float])
const dtypesColor = new Set([DType.String, DType.Enum, DType.Float, DType.Int])
-const dtypesColorRepeatable = new Set([DType.String, DType.Enum])
+const nPointsOptions = {
+ 100: 100,
+ 1000: 1000,
+ 10000: 10000
+}
const StyledToggleButtonGroup = styled(ToggleButtonGroup)(({ theme }) => ({
'& .MuiToggleButtonGroup-grouped': {
@@ -75,6 +80,9 @@ const useStyles = makeStyles((theme) => ({
},
divider: {
margin: theme.spacing(0.5, 0.5)
+ },
+ alert: {
+ overflow: 'auto'
}
}))
@@ -85,7 +93,7 @@ export const WidgetScatterPlot = React.memo((
description,
x,
y,
- color,
+ markers,
size,
autorange,
dragmode,
@@ -98,29 +106,67 @@ export const WidgetScatterPlot = React.memo((
const [float, setFloat] = useState(false)
const [loading, setLoading] = useState(true)
const { useSetWidget, useHits, filterData, useSetFilter } = useSearchContext()
- const setXFilter = useSetFilter(x)
- const setYFilter = useSetFilter(y)
- const discrete = useMemo(() => {
- return new Set([DType.String, DType.Enum]).has(filterData[color]?.dtype)
- }, [filterData, color])
- const filterX = filterData[x]
- const filterY = filterData[y]
- const filterColor = filterData[color]
- const unitX = filterX?.unit || 'dimensionless'
- const unitY = filterY?.unit || 'dimensionless'
- const unitColor = filterColor?.unit
+
+ // Parse additional JMESPath config
+ const [xParsed, yParsed, colorParsed, error] = useMemo(() => {
+ const xParsed = parseJMESPath(x?.quantity)
+ const yParsed = parseJMESPath(y?.quantity)
+ const colorParsed = markers?.color?.quantity ? parseJMESPath(markers.color.quantity) : {}
+ if (xParsed.error || yParsed.error || colorParsed.error) {
+ return [{}, {}, {}, 'Invalid JMESPath query, please check your syntax.']
+ }
+ return [xParsed, yParsed, colorParsed, undefined]
+ }, [markers?.color?.quantity, x?.quantity, y?.quantity])
+
+ // Parse units
+ const {unitXObj, unitYObj, unitColorObj, displayUnitX, displayUnitY, displayUnitColor, discrete} = useMemo(() => {
+ if (error) return {}
+ const unitXObj = new Unit(filterData[xParsed.quantity].unit || 'dimensionless')
+ const unitYObj = new Unit(filterData[yParsed.quantity].unit || 'dimensionless')
+ const unitColorObj = new Unit(filterData[colorParsed?.quantity]?.unit || 'dimensionless')
+ const displayUnitX = x.unit ? new Unit(x.unit) : unitXObj.toSystem(units)
+ const displayUnitY = y.unit ? new Unit(y.unit) : unitYObj.toSystem(units)
+ const displayUnitColor = markers?.color?.unit ? new Unit(markers?.color?.unit) : unitColorObj.toSystem(units)
+ const discrete = colorParsed?.quantity && new Set([DType.String, DType.Enum]).has(filterData[colorParsed.quantity]?.dtype)
+ return {unitXObj, unitYObj, unitColorObj, displayUnitX, displayUnitY, displayUnitColor, discrete}
+ }, [filterData, x.unit, xParsed.quantity, y.unit, yParsed.quantity, markers?.color?.unit, colorParsed?.quantity, units, error])
+
+ // Create final axis config for the plot
+ const {xAxis, yAxis, colorAxis} = useMemo(() => {
+ if (error) return {}
+ const xTitle = x.title || filterData[xParsed.quantity]?.label
+ const yTitle = y.title || filterData[yParsed.quantity]?.label
+ const colorTitle = markers?.color?.title || filterData[colorParsed.quantity]?.label
+ const unitLabelX = displayUnitX.label()
+ const unitLabelY = displayUnitY.label()
+ const unitLabelColor = displayUnitColor.label()
+ return {
+ xAxis: {...x, ...xParsed, title: xTitle, unit: unitLabelX},
+ yAxis: {...y, ...yParsed, title: yTitle, unit: unitLabelY},
+ colorAxis: markers?.color ? {...markers.color, ...colorParsed, title: colorTitle, unit: unitLabelColor} : {}
+ }
+ }, [colorParsed, displayUnitColor, displayUnitX, displayUnitY, filterData, markers?.color, x, xParsed, y, yParsed, error])
+
+ const setXFilter = useSetFilter(xParsed.quantity)
+ const setYFilter = useSetFilter(yParsed.quantity)
+
const setWidget = useSetWidget(id)
const pagination = useMemo(() => ({
page_size: size,
order: 'asc'
}), [size])
const required = useMemo(() => {
- const include = ['entry_id']
- !isEmpty(x) && include.push(x)
- !isEmpty(y) && include.push(y)
- !isEmpty(color) && include.push(color)
- return {include}
- }, [x, y, color])
+ const include = new Set(['entry_id'])
+ for (const config of [xParsed, yParsed, colorParsed]) {
+ if (!isEmpty(config)) {
+ include.add(config.quantity)
+ for (const extra of config.extras) {
+ include.add(extra)
+ }
+ }
+ }
+ return {include: [...include]}
+ }, [xParsed, yParsed, colorParsed])
useEffect(() => {
setLoading(true)
@@ -129,7 +175,126 @@ export const WidgetScatterPlot = React.memo((
const hitsCallback = useCallback(() => {
setLoading(false)
}, [])
+
+ // Fetch the data using the useHits hook that automatically applies the
+ // existing filters. We filter out data that is invalid (e.g. no values or
+ // incompatible sizes between x/y/color). TODO: The API should support an
+ // "exists" query that could be used to return hits that actually have the
+ // requested values. This way we would get a better match for the query size
+ // and we would not need to manually validate and check the results.
const hits = useHits(id, required, pagination, hitsCallback)
+ const dataRaw = useMemo(() => {
+ if (!hits || error) return
+ function getData(hit) {
+ const hitData = {}
+
+ // Get each property using JMESPath. Errors at this stage will simply
+ // cause the entry to be ignored.
+ for (const [name, path] of [['x', xParsed.path], ['y', yParsed.path], ['color', colorParsed.path]]) {
+ if (isEmpty(path)) continue
+ let value
+ try {
+ value = jmespath.search(hit, path)
+ } catch (e) {
+ return {error: 'Invalid JMESPATH'}
+ }
+ // Missing x/y/color value will cause an error unless dealing with
+ // discretized colors
+ if (isNil(value)) {
+ if (name === 'color' && discrete) {
+ value = 'undefined'
+ } else {
+ return {error: 'Empty value'}
+ }
+ }
+ hitData[name] = value
+ }
+
+ // Get the shapes
+ const xShape = getShape(hitData.x)
+ const yShape = getShape(hitData.y)
+
+ // Check if x/y leaf shapes match
+ if (xShape[xShape.length - 1] !== yShape[yShape.length - 1]) {
+ return {error: 'Incompatible size for x/y'}
+ }
+
+ // If x/y shapes do not match, extend accordingly
+ const biggestShape = [xShape, yShape].reduce((prev, current) => {
+ return (prev.length > current.length)
+ ? prev
+ : current
+ })
+ hitData.x = extendFront(hitData.x, xShape, biggestShape)
+ hitData.y = extendFront(hitData.y, yShape, biggestShape)
+
+ // Modify color dimensions
+ let colorShape = colorParsed.path && getShape(hitData.color)
+ if (colorShape && !isEqual(colorShape, biggestShape)) {
+ // If color has one more dimension than other arrays and it is discrete,
+ // we reduce the last dimension to a single string
+ if (discrete && colorShape.length === biggestShape.length + 1) {
+ hitData.color = reduceInner(hitData.color)
+ colorShape = colorShape.slice(0, -1)
+ }
+ // Scalar color values are extended
+ if (colorShape.length === 0 || (colorShape.length === 1 && colorShape[0] === 1)) {
+ hitData.color = fill(
+ biggestShape,
+ colorShape.length === 0
+ ? hitData.color
+ : hitData.color[0]
+ )
+ // Colors are extended according to traces
+ } else if ((colorShape.length < biggestShape.length) && colorShape[0] === biggestShape[0]) {
+ hitData.color = extendBack(hitData.color, colorShape, biggestShape)
+ } else {
+ return {error: 'Incompatible size for color'}
+ }
+ }
+
+ // Flatten arrays
+ hitData.x = flatten(hitData.x)
+ hitData.y = flatten(hitData.y)
+ hitData.color = colorParsed.path && flatten(hitData.color)
+
+ // If shapes still don't match, skip entry. TODO: This check is not ideal,
+ // since we may be accepting accidentally mathing sizes. A proper shape
+ // check that would also allow "ragged arrays" would be better.
+ if (hitData.x.length !== hitData.y.length || (colorParsed.path && hitData.x.length !== hitData.color.length)) {
+ return {error: 'Incompatible number of elements'}
+ }
+
+ return {hitData, nPoints: hitData.x.length}
+ }
+ const x = []
+ const y = []
+ const color = colorParsed.path ? [] : undefined
+ const id = []
+ for (const hit of hits) {
+ const {hitData, error, nPoints} = getData(hit)
+ if (error || !nPoints) continue
+ for (const i of range(nPoints)) {
+ x.push(hitData.x[i])
+ y.push(hitData.y[i])
+ colorParsed.path && color.push(hitData.color?.[i])
+ id.push(hit.entry_id)
+ }
+ }
+ return {x, y, color, id}
+ }, [discrete, hits, xParsed.path, yParsed.path, colorParsed.path, error])
+
+ // Perform unit conversion, report errors
+ const data = useMemo(() => {
+ if (!dataRaw) return
+ const x = new Quantity(dataRaw.x, unitXObj).to(displayUnitX).value()
+ const y = new Quantity(dataRaw.y, unitYObj).to(displayUnitY).value()
+ const color = dataRaw.color && (discrete
+ ? dataRaw.color
+ : new Quantity(dataRaw.color, unitColorObj).to(displayUnitColor).value()
+ )
+ return {x, y, color, id: dataRaw.id}
+ }, [dataRaw, displayUnitColor, displayUnitX, displayUnitY, unitColorObj, unitXObj, unitYObj, discrete])
const handleEdit = useCallback(() => {
setWidget(old => { return {...old, editing: true } })
@@ -154,24 +319,21 @@ export const WidgetScatterPlot = React.memo((
const handleSelected = useCallback((data) => {
const range = data?.range
- if (range) {
- const unitXConverted = new Unit(unitX).toSystem(units)
- const unitYConverted = new Unit(unitY).toSystem(units)
- setXFilter({
- gte: new Quantity(range.x[0], unitXConverted),
- lte: new Quantity(range.x[1], unitXConverted)
- })
- setYFilter({
- gte: new Quantity(range.y[0], unitYConverted),
- lte: new Quantity(range.y[1], unitYConverted)
- })
- onSelected && onSelected(data)
- }
- }, [onSelected, setXFilter, setYFilter, unitX, unitY, units])
+ if (!range) return
+ setXFilter({
+ gte: new Quantity(range.x[0], displayUnitX),
+ lte: new Quantity(range.x[1], displayUnitX)
+ })
+ setYFilter({
+ gte: new Quantity(range.y[0], displayUnitY),
+ lte: new Quantity(range.y[1], displayUnitY)
+ })
+ onSelected?.(data)
+ }, [onSelected, setXFilter, setYFilter, displayUnitX, displayUnitY])
- const handleDeselect = () => {
- onSelected && onSelected(undefined)
- }
+ const handleDeselect = useCallback(() => {
+ onSelected?.(undefined)
+ }, [onSelected])
const actions = useMemo(() => {
return <>
@@ -226,23 +388,25 @@ export const WidgetScatterPlot = React.memo((
actions={actions}
className={styles.widget}
>
- <PlotScatter
- data={loading ? undefined : hits}
- x={x}
- y={y}
- color={color}
- unitX={unitX}
- unitY={unitY}
- unitColor={unitColor}
- discrete={discrete}
- autorange={autorange}
- onSelected={handleSelected}
- onDeselect={handleDeselect}
- dragmode={dragmode}
- onNavigateToEntry={handleNavigated}
- data-testid={id}
- ref={canvas}
- />
+ {error
+ ? <Alert severity="error" className={styles.alert}>
+ {error}
+ </Alert>
+ : <PlotScatter
+ data={loading ? undefined : data}
+ xAxis={xAxis}
+ yAxis={yAxis}
+ colorAxis={colorAxis}
+ discrete={discrete}
+ autorange={autorange}
+ onSelected={handleSelected}
+ onDeselect={handleDeselect}
+ dragmode={dragmode}
+ onNavigateToEntry={handleNavigated}
+ data-testid={id}
+ ref={canvas}
+ />
+ }
</Widget>
</Floatable>
})
@@ -251,9 +415,9 @@ WidgetScatterPlot.propTypes = {
id: PropTypes.string.isRequired,
label: PropTypes.string,
description: PropTypes.string,
- x: PropTypes.string,
- y: PropTypes.string,
- color: PropTypes.string,
+ x: PropTypes.object,
+ y: PropTypes.object,
+ markers: PropTypes.object,
size: PropTypes.number,
autorange: PropTypes.bool,
dragmode: PropTypes.string,
@@ -264,110 +428,168 @@ WidgetScatterPlot.propTypes = {
/**
* A dialog that is used to configure a scatter plot widget.
*/
-export const WidgetScatterPlotEdit = React.memo((props) => {
- const { id, editing, visible } = props
- const { useSetWidget } = useSearchContext()
- const [settings, setSettings] = useState(props)
+export const WidgetScatterPlotEdit = React.memo(({widget}) => {
+ const { filterData, useSetWidget } = useSearchContext()
+ const [settings, setSettings] = useState(cloneDeep(widget))
const [errors, setErrors] = useState({})
- const setWidget = useSetWidget(id)
- const hasError = useMemo(() => {
- return Object.values(errors).some((d) => !!d) || !schemaWidgetScatterPlot.isValidSync(settings)
- }, [errors, settings])
-
- const handleSubmit = useCallback((settings) => {
- setWidget(old => ({...old, ...settings}))
- }, [setWidget])
-
- const handleChange = useCallback((key, value) => {
- setSettings(old => ({...old, [key]: value}))
- }, [setSettings])
+ const [dimensions, setDimensions] = useState({})
+ const setWidget = useSetWidget(widget.id)
const handleError = useCallback((key, value) => {
setErrors(old => ({...old, [key]: value}))
}, [setErrors])
+ const handleErrorQuantity = useCallback((key, value) => {
+ handleError(key, value)
+ setDimensions((old) => ({...old, [key]: null}))
+ }, [handleError])
+
+ const handleChange = useCallback((key, value) => {
+ setSettings(old => {
+ const newValue = {...old}
+ setDeep(newValue, key, value)
+ return newValue
+ })
+ }, [setSettings])
+
const handleClose = useCallback(() => {
setWidget(old => ({...old, editing: false}))
}, [setWidget])
const handleAccept = useCallback((key, value) => {
try {
- schemaWidgetScatterPlot.validateSyncAt(key, {[key]: value})
+ reach(schemaWidgetScatterPlot, key).validateSync(value)
} catch (e) {
handleError(key, e.message)
return
}
setErrors(old => ({...old, [key]: undefined}))
- setSettings(old => ({...old, [key]: value}))
- }, [handleError, setSettings])
+ handleChange(key, value)
+ }, [handleError, handleChange])
+ const handleAcceptQuantity = useCallback((key, value) => {
+ handleAccept(key, value)
+ const { quantity } = parseJMESPath(value)
+ const dimension = filterData[quantity]?.dimension
+ setDimensions((old) => ({...old, [key]: dimension}))
+ }, [handleAccept, filterData])
+
+ // Upon accepting the entire form, we perform final validation that also
+ // takes into account cross-field incompatibilities
const handleEditAccept = useCallback(() => {
- handleSubmit({...settings, editing: false, visible: true})
- }, [handleSubmit, settings])
+ // Check for independent errors from components
+ const independentErrors = Object.values(errors).some(x => !!x)
+ if (!independentErrors) {
+ setWidget(old => ({...old, ...{...settings, editing: false, visible: true}}))
+ }
+ }, [settings, setWidget, errors])
return <WidgetEditDialog
- id={id}
- open={editing}
- visible={visible}
+ id={widget.id}
+ open={widget.editing}
+ visible={widget.visible}
title="Edit scatter plot widget"
onClose={handleClose}
onAccept={handleEditAccept}
- error={hasError}
>
<WidgetEditGroup title="x axis">
<WidgetEditOption>
- <InputSearchMetainfo
+ <InputJMESPath
label="quantity"
- value={settings.x}
- error={errors.x}
- onChange={(value) => handleChange('x', value)}
- onSelect={(value) => handleAccept('x', value)}
- onError={(value) => handleError('x', value)}
+ value={settings.x?.quantity}
+ onChange={(value) => handleChange('x.quantity', value)}
+ onSelect={(value) => handleAcceptQuantity('x.quantity', value)}
+ onAccept={(value) => handleAcceptQuantity('x.quantity', value)}
+ error={errors['x.quantity']}
+ onError={(value) => handleErrorQuantity('x.quantity', value)}
dtypes={dtypesNumeric}
+ dtypesRepeatable={dtypesNumeric}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <InputTextField
+ label="title"
+ fullWidth
+ value={settings.x?.title}
+ onChange={(event) => handleChange('x.title', event.target.value)}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <UnitInput
+ label='unit'
+ value={settings.x?.unit}
+ onChange={(value) => handleChange('x.unit', value)}
+ onSelect={(value) => handleAccept('x.unit', value)}
+ onAccept={(value) => handleAccept('x.unit', value)}
+ error={errors['x.unit']}
+ onError={(value) => handleError('x.unit', value)}
+ dimension={dimensions['x.quantity'] || null}
+ optional
+ disableGroup
/>
</WidgetEditOption>
</WidgetEditGroup>
<WidgetEditGroup title="y axis">
<WidgetEditOption>
- <InputSearchMetainfo
+ <InputJMESPath
label="quantity"
- value={settings.y}
- error={errors.y}
- onChange={(value) => handleChange('y', value)}
- onSelect={(value) => handleAccept('y', value)}
- onError={(value) => handleError('y', value)}
+ value={settings.y?.quantity}
+ onChange={(value) => handleChange('y.quantity', value)}
+ onSelect={(value) => handleAcceptQuantity('y.quantity', value)}
+ onAccept={(value) => handleAcceptQuantity('y.quantity', value)}
+ error={errors['y.quantity']}
+ onError={(value) => handleErrorQuantity('y.quantity', value)}
dtypes={dtypesNumeric}
+ dtypesRepeatable={dtypesNumeric}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <InputTextField
+ label="title"
+ fullWidth
+ value={settings.y?.title}
+ onChange={(event) => handleChange('y.title', event.target.value)}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <UnitInput
+ label='unit'
+ value={settings.y?.unit}
+ onChange={(value) => handleChange('y.unit', value)}
+ onSelect={(value) => handleAccept('y.unit', value)}
+ onAccept={(value) => handleAccept('y.unit', value)}
+ error={errors['y.unit']}
+ onError={(value) => handleError('y.unit', value)}
+ dimension={dimensions['y.quantity'] || null}
+ optional
+ disableGroup
/>
</WidgetEditOption>
</WidgetEditGroup>
- <WidgetEditGroup title="color">
+ <WidgetEditGroup title="marker color">
<WidgetEditOption>
- <InputSearchMetainfo
+ <InputJMESPath
label="quantity"
- value={settings.color}
- error={errors.color}
- onChange={(value) => handleChange('color', value)}
- onSelect={(value) => handleAccept('color', value)}
- onError={(value) => handleError('color', value)}
+ value={settings?.markers?.color?.quantity}
+ onChange={(value) => handleChange('markers.color.quantity', value)}
+ onSelect={(value) => handleAccept('markers.color.quantity', value)}
+ onAccept={(value) => handleAccept('markers.color.quantity', value)}
+ error={errors['markers.color.quantity']}
+ onError={(value) => handleError('markers.color.quantity', value)}
dtypes={dtypesColor}
- dtypesRepeatable={dtypesColorRepeatable}
+ dtypesRepeatable={dtypesColor}
+ optional
/>
</WidgetEditOption>
</WidgetEditGroup>
<WidgetEditGroup title="general">
<WidgetEditOption>
- <TextField
- select
- fullWidth
- label="Maximum number of points"
- variant="filled"
+ <WidgetEditSelect
+ label="Maximum number of entries to load"
+ options={nPointsOptions}
value={settings.size}
onChange={(event) => { handleChange('size', event.target.value) }}
- >
- <MenuItem value={100}>100</MenuItem>
- <MenuItem value={1000}>1000</MenuItem>
- <MenuItem value={10000}>10000</MenuItem>
- </TextField>
+ />
</WidgetEditOption>
<WidgetEditOption>
<FormControlLabel
@@ -380,21 +602,125 @@ export const WidgetScatterPlotEdit = React.memo((props) => {
})
WidgetScatterPlotEdit.propTypes = {
- id: PropTypes.string.isRequired,
- editing: PropTypes.bool,
- visible: PropTypes.bool,
- x: PropTypes.string,
- y: PropTypes.string,
- color: PropTypes.string,
- size: PropTypes.number,
- autorange: PropTypes.bool,
- onClose: PropTypes.func
+ widget: PropTypes.object
}
export const schemaWidgetScatterPlot = schemaWidget.shape({
- x: string().required('Quantity for the x axis is required.'),
- y: string().required('Quantity for the y axis is required.'),
- color: string(),
+ x: schemaAxis.required('Quantity for the x axis is required.'),
+ y: schemaAxis.required('Quantity for the y axis is required.'),
+ markers: schemaMarkers,
size: number().integer().required('Size is required.'),
autorange: bool()
})
+
+/**
+ * Used to flatten the input into a single array of values.
+ */
+function flatten(input) {
+ return isArray(input)
+ ? flattenDeep(input)
+ : [input]
+}
+
+/**
+ * Gets the shape of an abitrarily nested array.
+ */
+function getShape(input) {
+ if (!isArray(input)) {
+ return []
+ }
+
+ const shape = []
+ let inner = input
+
+ while (isArray(inner)) {
+ shape.push(inner.length)
+ inner = inner[0]
+ }
+
+ return shape
+}
+
+/**
+ * Reduces the innermost dimension into a single value.
+ */
+function reduceInner(input) {
+ function reduceRec(inp) {
+ if (isArray(inp)) {
+ if (isArray(inp[0])) {
+ for (let i = 0; i < inp.length; ++i) {
+ inp[i] = reduceRec(inp[i])
+ }
+ } else {
+ return inp.sort().join(", ")
+ }
+ }
+ return inp
+ }
+ return reduceRec(input)
+}
+
+/**
+ * Resizes the given array to a new size by extending the data to fit the front
+ * dimensions (similar to array = array[None, :] in NumPy).
+ */
+function extendFront(array, oldShape, newShape) {
+ // If shape is already correct, return the input array
+ const diff = newShape.length - oldShape.length
+ if (diff === 0) return array
+
+ // Extend the array
+ const extendedArray = []
+ function extendRec(depth) {
+ const dim = newShape[depth]
+ const hasData = depth === diff
+ if (hasData) {
+ return array
+ } else {
+ for (let j = 0; j < dim; ++j) {
+ extendedArray.push(extendRec(depth + 1))
+ }
+ }
+ return extendedArray
+ }
+ extendRec(0)
+ return extendedArray
+}
+
+/**
+ * Resizes the given array to a new size by extending the data to fit the last
+ * dimensions dimensions (similar to array = array[:, None] in NumPy).
+ */
+function extendBack(array, oldShape, newShape) {
+ // If shape is already correct, return the input array
+ const diff = newShape.length - oldShape.length
+ if (diff === 0) return array
+
+ // Extend the array
+ const extendedArray = []
+ const nTraces = newShape[0]
+ for (let i = 0; i < nTraces; ++i) {
+ const traceArray = []
+ for (let j = 0; j < newShape[1]; ++j) {
+ traceArray.push([array[i]])
+ }
+ extendedArray.push(traceArray)
+ }
+ return extendedArray
+}
+
+/**
+ * Creates a new array with the given shape, filled with the given value.
+ */
+function fill(shape, fillValue) {
+ if (shape.length === 0) {
+ return fillValue
+ } else {
+ const innerShape = shape.slice(1)
+ const innerArray = []
+ for (let i = 0; i < shape[0]; i++) {
+ innerArray.push(fill(innerShape, fillValue))
+ }
+ return innerArray
+ }
+}
diff --git a/gui/src/components/search/widgets/WidgetScatterPlot.spec.js b/gui/src/components/search/widgets/WidgetScatterPlot.spec.js
new file mode 100644
index 0000000000000000000000000000000000000000..36fd9c1f9e7ba5d91069ae9a948be0e818578efe
--- /dev/null
+++ b/gui/src/components/search/widgets/WidgetScatterPlot.spec.js
@@ -0,0 +1,180 @@
+/*
+ * Copyright The NOMAD Authors.
+ *
+ * This file is part of NOMAD. See https://nomad-lab.eu for further info.
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+import React, { useMemo } from 'react'
+import { screen } from '../../conftest.spec'
+import { expectWidgetScatterPlot, renderSearchEntry } from '../conftest.spec'
+import { WidgetScatterPlot } from './WidgetScatterPlot'
+
+// Mock the resize observer that defines the widget size
+jest.mock('react-resize-detector', () => {
+ return {useResizeDetector: () => {
+ return {height: 400, width: 400, ref: undefined}
+ }}
+})
+
+// Mock the useHits hook that returns the plotted data. Note that the useHits
+// hook needs to memo things to prevent rendering loops.
+const mockUseMemo = useMemo
+jest.mock('../SearchContext', () => ({
+ ...jest.requireActual('../SearchContext'),
+ useSearchContext: () => ({
+ ...jest.requireActual('../SearchContext').useSearchContext(),
+ useHits: (id, required, pagination, callback) => {
+ const response = mockUseMemo(() => {
+ callback()
+ return [
+ {
+ entry_id: 0,
+ results: {
+ material: {n_elements: 1, elements: ['Si'], chemical_formula_hill: 'Si2'},
+ properties: {
+ electronic: {band_gap: [{value: 0}, {value: 1}]},
+ catalytic: {
+ reactivity: {
+ test_temperatures: [0, 1, 2],
+ reactants: [
+ {name: 'CO2', conversion: [0, 1, 2]},
+ {name: 'NO2', conversion: [3, 4, 5]}
+ ]
+ }
+ }
+ }
+ }
+ },
+ {
+ entry_id: 1,
+ results: {
+ material: {n_elements: 1, elements: ['C', 'O'], chemical_formula_hill: 'CO2'},
+ properties: {
+ electronic: {band_gap: [{value: 0}, {value: 1}]},
+ catalytic: {
+ reactivity: {
+ test_temperatures: [0, 1, 2],
+ reactants: [
+ {name: 'H2O', conversion: [0, 1, 2]},
+ {name: 'O2', conversion: [3, 4, 5]}
+ ]
+ }
+ }
+ }
+ }
+ }
+ ]
+ }, [])
+ return response
+ }
+ })
+}))
+
+describe('test different combinations of x/y/color produced with JMESPath', () => {
+ test.each([
+ ['scalar quantity', 'results.material.n_elements', 'results.material.n_elements', 'results.material.n_elements'],
+ ['index expression', 'results.properties.electronic.band_gap[0].value', 'results.properties.electronic.band_gap[0].value', 'results.properties.electronic.band_gap[0].value'],
+ ['slicing', 'results.properties.electronic.band_gap[1:2].value', 'results.properties.electronic.band_gap[1:2].value', 'results.properties.electronic.band_gap[1:2].value'],
+ ['function', 'min(results.properties.electronic.band_gap[*].value)', 'min(results.properties.electronic.band_gap[*].value)', 'min(results.properties.electronic.band_gap[*].value)'],
+ ['filter projection', "results.material.topology[?label=='original'].cell.a", "results.material.topology[?label=='original'].cell.a", "results.material.topology[?label=='original'].cell.a"],
+ ['1D array vs 2D array vs 1D color', 'results.properties.catalytic.reactivity.test_temperatures', 'results.properties.catalytic.reactivity.reactants[*].conversion', 'results.properties.catalytic.reactivity.reactants[*].name']
+ ])('%s', async (name, x, y, color) => {
+ const config = {
+ id: '0',
+ scale: 'linear',
+ x: {quantity: x},
+ y: {quantity: y},
+ markers: {color: {quantity: color}}
+ }
+ renderSearchEntry(<WidgetScatterPlot {...config} />)
+ await expectWidgetScatterPlot(config, false)
+ })
+})
+
+describe('test custom axis titles', () => {
+ test.each([
+ ['x, no unit', {x: {title: 'My Title', quantity: 'results.material.n_elements'}}, 'My Title'],
+ ['y, no unit', {y: {title: 'My Title', quantity: 'results.material.n_elements'}}, 'My Title'],
+ ['color, no unit', {markers: {color: {title: 'My Title', quantity: 'results.material.n_elements'}}}, 'My Title'],
+ ['x, with unit', {x: {title: 'My Title', quantity: 'results.properties.geometry_optimization.final_energy_difference'}}, 'My Title (eV)'],
+ ['y, with unit', {y: {title: 'My Title', quantity: 'results.properties.geometry_optimization.final_energy_difference'}}, 'My Title (eV)'],
+ ['color, with unit', {markers: {color: {title: 'My Title', quantity: 'results.properties.geometry_optimization.final_energy_difference'}}}, 'My Title (eV)']
+ ])('%s', async (name, config, title) => {
+ const configFinal = {
+ id: '0',
+ scale: 'linear',
+ x: {quantity: 'results.material.n_elements'},
+ y: {quantity: 'results.material.n_elements'},
+ markers: {color: {quantity: 'results.material.n_elements'}},
+ ...config
+ }
+ renderSearchEntry(<WidgetScatterPlot {...configFinal} />)
+ screen.getByText(title)
+ })
+})
+
+describe('test custom axis units', () => {
+ test.each([
+ ['x', {x: {unit: 'Ha', quantity: 'results.properties.geometry_optimization.final_energy_difference'}}, 'Final Energy Difference (Ha)'],
+ ['y', {y: {unit: 'Ha', quantity: 'results.properties.geometry_optimization.final_energy_difference'}}, 'Final Energy Difference (Ha)'],
+ ['color', {markers: {color: {unit: 'Ha', quantity: 'results.properties.geometry_optimization.final_energy_difference'}}}, 'Final Energy Difference (Ha)']
+ ])('%s', async (name, config, title) => {
+ const configFinal = {
+ id: '0',
+ scale: 'linear',
+ x: {quantity: 'results.material.n_elements'},
+ y: {quantity: 'results.material.n_elements'},
+ markers: {color: {quantity: 'results.material.n_elements'}},
+ ...config
+ }
+ renderSearchEntry(<WidgetScatterPlot {...configFinal} />)
+ screen.getByText(title)
+ })
+})
+
+describe('test different colors', () => {
+ test.each([
+ ['empty', undefined, undefined, []],
+ ['scalar integer', 'results.material.n_elements', {quantity: 'results.material.n_elements'}, []],
+ ['scalar float', 'results.properties.geometry_optimization.final_energy_difference', {quantity: 'results.properties.geometry_optimization.final_energy_difference'}, []],
+ ['scalar string', 'results.material.chemical_formula_hill', undefined, ['Si2', 'CO2']],
+ ['array string', 'results.material.elements', undefined, ['Si', 'C, O']]
+ ])('%s', async (name, axis, colorTitle, legend) => {
+ const config = {
+ id: '0',
+ scale: 'linear',
+ x: {quantity: 'results.material.n_elements'},
+ y: {quantity: 'results.material.n_elements'},
+ markers: {color: {quantity: axis}}
+ }
+ renderSearchEntry(<WidgetScatterPlot {...config} />)
+ await expectWidgetScatterPlot(config, false, colorTitle, legend)
+ })
+})
+
+describe('test error messages', () => {
+ test.each([
+ ['invalid JMESPath', 'results.properties.electronic.band_gap[*.value', 'Invalid JMESPath query, please check your syntax.']
+ ])('%s', async (name, axis, message) => {
+ const config = {
+ id: '0',
+ scale: 'linear',
+ x: {quantity: axis},
+ y: {quantity: axis},
+ markers: {color: {quantity: axis}}
+ }
+ renderSearchEntry(<WidgetScatterPlot {...config} />)
+ screen.getByText(message, {exact: false})
+ })
+})
diff --git a/gui/src/components/search/widgets/WidgetScatterPlotEdit.js b/gui/src/components/search/widgets/WidgetScatterPlotEdit.js
new file mode 100644
index 0000000000000000000000000000000000000000..383e7d27b1cbd890a54d08d5ec3b3c20729647d8
--- /dev/null
+++ b/gui/src/components/search/widgets/WidgetScatterPlotEdit.js
@@ -0,0 +1,268 @@
+/*
+ * Copyright The NOMAD Authors.
+ *
+ * This file is part of NOMAD. See https://nomad-lab.eu for further info.
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+import React, {useCallback, useState} from 'react'
+import PropTypes from 'prop-types'
+import { number, bool, reach } from 'yup'
+import { cloneDeep } from 'lodash'
+import {
+ Checkbox,
+ FormControlLabel
+} from '@material-ui/core'
+import { InputJMESPath } from '../input/InputMetainfo'
+import { schemaWidget, schemaAxis, schemaMarkers } from './Widget'
+import { WidgetEditDialog, WidgetEditGroup, WidgetEditOption, WidgetEditSelect } from './WidgetEdit'
+import { useSearchContext } from '../SearchContext'
+import { autorangeDescription } from './WidgetHistogram'
+import { DType, setDeep, parseJMESPath } from '../../../utils'
+import { InputTextField } from '../input/InputText'
+import UnitInput from '../../units/UnitInput'
+
+// Predefined in order to not break memoization
+const dtypesNumeric = new Set([DType.Int, DType.Float])
+const dtypesColor = new Set([DType.String, DType.Enum, DType.Float, DType.Int])
+const nPointsOptions = {
+ 100: 100,
+ 1000: 1000,
+ 10000: 10000
+}
+function isEmptyString(value) {
+ return value === undefined || value === null || !value?.trim?.()?.length
+}
+/**
+ * A dialog that is used to configure a scatter plot widget.
+ */
+export const WidgetScatterPlotEdit = React.memo(({widget}) => {
+ const { filterData, useSetWidget } = useSearchContext()
+ const [settings, setSettings] = useState(cloneDeep(widget))
+ const [errors, setErrors] = useState({})
+ const [dimensions, setDimensions] = useState({})
+ const setWidget = useSetWidget(widget.id)
+
+ const handleError = useCallback((key, value) => {
+ setErrors(old => ({...old, [key]: value}))
+ }, [setErrors])
+
+ const handleErrorQuantity = useCallback((key, value) => {
+ handleError(key, value)
+ setDimensions((old) => ({...old, [key]: null}))
+ }, [handleError])
+
+ const handleChange = useCallback((key, value) => {
+ setSettings(old => {
+ const newValue = {...old}
+ setDeep(newValue, key, value)
+ return newValue
+ })
+ }, [setSettings])
+
+ const handleClose = useCallback(() => {
+ setWidget(old => ({...old, editing: false}))
+ }, [setWidget])
+
+ const handleAccept = useCallback((key, value) => {
+ try {
+ reach(schemaWidgetScatterPlot, key).validateSync(value)
+ } catch (e) {
+ handleError(key, e.message)
+ return
+ }
+ setErrors(old => ({...old, [key]: undefined}))
+ handleChange(key, value)
+ }, [handleError, handleChange])
+
+ const handleAcceptQuantity = useCallback((key, value) => {
+ handleAccept(key, value)
+ const { quantity } = parseJMESPath(value)
+ const dimension = filterData[quantity]?.dimension
+ setDimensions((old) => ({...old, [key]: dimension}))
+ }, [handleAccept, filterData])
+
+ // Upon accepting the entire form, we perform final validation that also
+ // takes into account cross-field incompatibilities
+ const handleEditAccept = useCallback(() => {
+ // Check for independent errors from components
+ const independentErrors = Object.values(errors).some(x => !!x)
+ if (independentErrors) return
+
+ // Check for missing values: TODO: This kind of check should be replaced
+ // by a dedicated form context. Inputs could automatically register into
+ // this form to enable imperative validation etc.
+ const xEmpty = isEmptyString(settings?.x?.quantity)
+ if (xEmpty) {
+ handleErrorQuantity('x.quantity', 'Please specify a value')
+ }
+ const yEmpty = isEmptyString(settings?.y?.quantity)
+ if (yEmpty) {
+ handleErrorQuantity('y.quantity', 'Please specify a value')
+ }
+
+ if (!independentErrors && !xEmpty && !yEmpty) {
+ setWidget(old => ({...old, ...{...settings, editing: false, visible: true}}))
+ }
+ }, [settings, setWidget, errors, handleErrorQuantity])
+
+ return <WidgetEditDialog
+ id={widget.id}
+ open={widget.editing}
+ visible={widget.visible}
+ title="Edit scatter plot widget"
+ onClose={handleClose}
+ onAccept={handleEditAccept}
+ >
+ <WidgetEditGroup title="x axis">
+ <WidgetEditOption>
+ <InputJMESPath
+ label="quantity"
+ value={settings.x?.quantity}
+ onChange={(value) => handleChange('x.quantity', value)}
+ onSelect={(value) => handleAcceptQuantity('x.quantity', value)}
+ onAccept={(value) => handleAcceptQuantity('x.quantity', value)}
+ error={errors['x.quantity']}
+ onError={(value) => handleErrorQuantity('x.quantity', value)}
+ dtypes={dtypesNumeric}
+ dtypesRepeatable={dtypesNumeric}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <InputTextField
+ label="title"
+ fullWidth
+ value={settings.x?.title}
+ onChange={(event) => handleChange('x.title', event.target.value)}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <UnitInput
+ label='unit'
+ value={settings.x?.unit}
+ onChange={(value) => handleChange('x.unit', value)}
+ onSelect={(value) => handleAccept('x.unit', value)}
+ onAccept={(value) => handleAccept('x.unit', value)}
+ error={errors['x.unit']}
+ onError={(value) => handleError('x.unit', value)}
+ dimension={dimensions['x.quantity'] || null}
+ optional
+ disableGroup
+ />
+ </WidgetEditOption>
+ </WidgetEditGroup>
+ <WidgetEditGroup title="y axis">
+ <WidgetEditOption>
+ <InputJMESPath
+ label="quantity"
+ value={settings.y?.quantity}
+ onChange={(value) => handleChange('y.quantity', value)}
+ onSelect={(value) => handleAcceptQuantity('y.quantity', value)}
+ onAccept={(value) => handleAcceptQuantity('y.quantity', value)}
+ error={errors['y.quantity']}
+ onError={(value) => handleErrorQuantity('y.quantity', value)}
+ dtypes={dtypesNumeric}
+ dtypesRepeatable={dtypesNumeric}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <InputTextField
+ label="title"
+ fullWidth
+ value={settings.y?.title}
+ onChange={(event) => handleChange('y.title', event.target.value)}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <UnitInput
+ label='unit'
+ value={settings.y?.unit}
+ onChange={(value) => handleChange('y.unit', value)}
+ onSelect={(value) => handleAccept('y.unit', value)}
+ onAccept={(value) => handleAccept('y.unit', value)}
+ error={errors['y.unit']}
+ onError={(value) => handleError('y.unit', value)}
+ dimension={dimensions['y.quantity'] || null}
+ optional
+ disableGroup
+ />
+ </WidgetEditOption>
+ </WidgetEditGroup>
+ <WidgetEditGroup title="marker color">
+ <WidgetEditOption>
+ <InputJMESPath
+ label="quantity"
+ value={settings?.markers?.color?.quantity}
+ onChange={(value) => handleChange('markers.color.quantity', value)}
+ onSelect={(value) => handleAcceptQuantity('markers.color.quantity', value)}
+ onAccept={(value) => handleAcceptQuantity('markers.color.quantity', value)}
+ error={errors['markers.color.quantity']}
+ onError={(value) => handleErrorQuantity('markers.color.quantity', value)}
+ dtypes={dtypesColor}
+ dtypesRepeatable={dtypesColor}
+ optional
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <InputTextField
+ label="title"
+ fullWidth
+ value={settings.markers?.color?.title}
+ onChange={(event) => handleChange('markers.color.title', event.target.value)}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <UnitInput
+ label='unit'
+ value={settings.markers?.color?.unit}
+ onChange={(value) => handleChange('markers.color.unit', value)}
+ onSelect={(value) => handleAccept('markers.color.unit', value)}
+ onAccept={(value) => handleAccept('markers.color.unit', value)}
+ error={errors['markers.color.unit']}
+ onError={(value) => handleError('markers.color.unit', value)}
+ dimension={dimensions['markers.color.quantity'] || null}
+ optional
+ disableGroup
+ />
+ </WidgetEditOption>
+ </WidgetEditGroup>
+ <WidgetEditGroup title="general">
+ <WidgetEditOption>
+ <WidgetEditSelect
+ label="Maximum number of entries to load"
+ options={nPointsOptions}
+ value={settings.size}
+ onChange={(event) => { handleChange('size', event.target.value) }}
+ />
+ </WidgetEditOption>
+ <WidgetEditOption>
+ <FormControlLabel
+ control={<Checkbox checked={settings.autorange} onChange={(event, value) => handleChange('autorange', value)}/>}
+ label={autorangeDescription}
+ />
+ </WidgetEditOption>
+ </WidgetEditGroup>
+ </WidgetEditDialog>
+})
+
+WidgetScatterPlotEdit.propTypes = {
+ widget: PropTypes.object
+}
+
+export const schemaWidgetScatterPlot = schemaWidget.shape({
+ x: schemaAxis.required('Quantity for the x axis is required.'),
+ y: schemaAxis.required('Quantity for the y axis is required.'),
+ markers: schemaMarkers,
+ size: number().integer().required('Size is required.'),
+ autorange: bool()
+})
diff --git a/gui/src/components/search/widgets/WidgetScatterPlotEdit.spec.js b/gui/src/components/search/widgets/WidgetScatterPlotEdit.spec.js
new file mode 100644
index 0000000000000000000000000000000000000000..04382e408e777565031aabbde5fce54232c96a2f
--- /dev/null
+++ b/gui/src/components/search/widgets/WidgetScatterPlotEdit.spec.js
@@ -0,0 +1,54 @@
+/*
+ * Copyright The NOMAD Authors.
+ *
+ * This file is part of NOMAD. See https://nomad-lab.eu for further info.
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+import React from 'react'
+import userEvent from '@testing-library/user-event'
+import { screen } from '../../conftest.spec'
+import { renderSearchEntry } from '../conftest.spec'
+import { WidgetScatterPlotEdit } from './WidgetScatterPlotEdit'
+
+describe('test edit dialog error messages', () => {
+ test.each([
+ ['missing x', {x: {quantity: 'results.material.n_elements'}}, 'Please specify a value'],
+ ['missing y', {y: {quantity: 'results.material.n_elements'}}, 'Please specify a value'],
+ ['unavailable x', {x: {quantity: 'results.material.not_a_quantity'}}, 'The quantity "results.material.not_a_quantity" is not available.'],
+ ['unavailable y', {y: {quantity: 'results.material.not_a_quantity'}}, 'The quantity "results.material.not_a_quantity" is not available.'],
+ ['unavailable color', {markers: {color: {quantity: 'results.material.not_a_quantity'}}}, 'The quantity "results.material.not_a_quantity" is not available.'],
+ ['invalid jmespath x', {x: {quantity: 'results.material.n_elements[*'}}, 'Invalid JMESPath query, please check your syntax.'],
+ ['invalid jmespath y', {y: {quantity: 'results.material.n_elements[*'}}, 'Invalid JMESPath query, please check your syntax.'],
+ ['invalid jmespath color', {markers: {color: {quantity: 'results.material.n_elements[*'}}}, 'Invalid JMESPath query, please check your syntax.'],
+ ['no jmespath for repeating x', {x: {quantity: 'results.material.topology.cell.a'}}, 'The quantity "results.material.topology.cell.a" is contained in at least one repeatable section. Please use JMESPath syntax to select one or more target sections.'],
+ ['no jmespath for repeating y', {y: {quantity: 'results.material.topology.cell.a'}}, 'The quantity "results.material.topology.cell.a" is contained in at least one repeatable section. Please use JMESPath syntax to select one or more target sections.'],
+ ['no jmespath for repeating color', {markers: {color: {quantity: 'results.material.topology.cell.a'}}}, 'The quantity "results.material.topology.cell.a" is contained in at least one repeatable section. Please use JMESPath syntax to select one or more target sections.'],
+ ['invalid x unit', {x: {quantity: 'results.material.topology[0].cell.a', unit: 'nounit'}}, 'Unit "nounit" not found.'],
+ ['invalid y unit', {y: {quantity: 'results.material.topology[0].cell.a', unit: 'nounit'}}, 'Unit "nounit" not found.'],
+ ['invalid color unit', {markers: {color: {quantity: 'results.material.topology[0].cell.a', unit: 'nounit'}}}, 'Unit "nounit" not found.'],
+ ['incompatible x unit', {x: {quantity: 'results.material.topology[0].cell.a', unit: 'joule'}}, 'Unit "joule" is incompatible with dimension "length"'],
+ ['incompatible y unit', {y: {quantity: 'results.material.topology[0].cell.a', unit: 'joule'}}, 'Unit "joule" is incompatible with dimension "length"'],
+ ['incompatible color unit', {markers: {color: {quantity: 'results.material.topology[0].cell.a', unit: 'joule'}}}, 'Unit "joule" is incompatible with dimension "length"']
+ ])('%s', async (name, config, error) => {
+ const finalConfig = {
+ id: '0',
+ editing: true,
+ ...config
+ }
+ renderSearchEntry(<WidgetScatterPlotEdit widget={finalConfig} />)
+ const button = screen.getByText('Done')
+ await userEvent.click(button)
+ screen.getByText(error)
+ })
+})
diff --git a/gui/src/components/search/widgets/WidgetTerms.js b/gui/src/components/search/widgets/WidgetTerms.js
index ea2f0d1ccce6a28247b6ffdc1a936065b35685e9..4eb9dd0135189acaff620c4c5c7ccb4bb6b273e9 100644
--- a/gui/src/components/search/widgets/WidgetTerms.js
+++ b/gui/src/components/search/widgets/WidgetTerms.js
@@ -30,7 +30,7 @@ import {
} from '@material-ui/core'
import { useResizeDetector } from 'react-resize-detector'
import { useSearchContext } from '../SearchContext'
-import { InputSearchMetainfo } from '../input/InputMetainfo'
+import { InputMetainfo } from '../input/InputMetainfo'
import { InputTextQuantity } from '../input/InputText'
import InputItem, { inputItemHeight } from '../input/InputItem'
import InputUnavailable from '../input/InputUnavailable'
@@ -306,7 +306,7 @@ export const WidgetTermsEdit = React.memo((props) => {
>
<WidgetEditGroup title="x axis">
<WidgetEditOption>
- <InputSearchMetainfo
+ <InputMetainfo
label="quantity"
value={settings.quantity}
error={errors.quantity}
diff --git a/gui/src/components/units/Quantity.js b/gui/src/components/units/Quantity.js
index 803e884c7a31e9249cebe1c1d3c9507586cbbfd4..66217f1beb5d99939321e91e622cdff3c19e8b38 100644
--- a/gui/src/components/units/Quantity.js
+++ b/gui/src/components/units/Quantity.js
@@ -16,8 +16,9 @@
* limitations under the License.
*/
-import {isNumber, isArray, isNil} from 'lodash'
-import {Unit} from './Unit'
+import {isNumber, isArray} from 'lodash'
+import {Unit, normalizeExpression} from './Unit'
+import { Unit as UnitMathJS } from 'mathjs'
import {mapDeep} from '../../utils'
/**
@@ -35,7 +36,7 @@ export class Quantity {
constructor(value, unit, normalized = false) {
this.unit = new Unit(unit)
if (!isNumber(value) && !isArray(value)) {
- throw Error('Please provide the the value as a number, or as a multidimensional array of numbers.')
+ throw Error('Please provide the value as a number, or as a multidimensional array of numbers.')
}
// This attribute stores the quantity value in 'normalized' form that is
@@ -76,7 +77,7 @@ export class Quantity {
return this.unit.label()
}
- dimension(base) {
+ dimension(base = false) {
return this.unit.dimension(base)
}
@@ -96,7 +97,7 @@ export class Quantity {
* Checks if the given Quantity is equal to this one.
* @param {Quantity} quantity Quantity to compare to
* @returns boolean Whether quantities are equal
- */
+ */
equal(quantity) {
if (quantity instanceof Quantity) {
return this.normalized_value === quantity.normalized_value && this.unit.equalBase(quantity.unit)
@@ -110,44 +111,77 @@ export class Quantity {
* Convenience function for parsing value and unit information from a string.
*
* @param {string} input The input string to parse
- * @param {boolean} requireValue Whether a value is required.
- * @param {boolean} requireUnit Whether a unit is required.
- * @param {string} dimension Dimension for the unit. Nil value means a
- * dimensionless unit.
+ * @param {string} dimension Dimension for the unit. Defaults to 'dimensionless'
+ * if not specified. If you want to disable dimension checks, use null.
+ * @param {boolean} requireValue Whether an explicit numeric value is required at the start of the input.
+ * @param {boolean} requireUnit Whether an explicit unit in the input is required at the end of the input.
* @returns Object containing the following properties, if available:
* - value: Numerical value as a number
- * - valueString: Numerical value as a string
+ * - valueString: The original number input as a string. Note that this can only return
+ * the number when it is used as a prefix, and does not work with numbers that are
+ * part of a complex expression, e.g. 300 eV / 1000 K.
* - unit: Unit instance
- * - unitString: Unit as a string
* - error: Error messsage
*/
-export function parseQuantity(input, requireValue = true, requireUnit = true, dimension = undefined) {
+export function parseQuantity(input, dimension = 'dimensionless', requireValue = false, requireUnit = false) {
input = input.trim()
- const valueString = input.match(/^[+-]?((\d+\.\d+|\d+\.|\.\d?|\d+)(e|e\+|e-)\d+|(\d+\.\d+|\d+\.|\.\d?|\d+))?/)?.[0]
- if (requireValue && isNil(valueString)) {
- return {error: 'Enter a valid numerical value'}
- }
- const value = Number(valueString)
- const unitString = input.substring(valueString.length).trim()
- const dim = isNil(dimension) ? 'dimensionless' : dimension
- if (unitString === '' && dim !== 'dimensionless' && requireUnit) {
- return {value, valueString, unitString, error: 'Unit is required'}
+ let error
+ let value
+ let valueString = input.match(/^[+-]?((\d+\.\d+|\d+\.|\.\d?|\d+)(e|e\+|e-)\d+|(\d+\.\d+|\d+\.|\.\d?|\d+))?/)?.[0]
+ const unitString = input.substring(valueString.length)?.trim() || ''
+
+ // Check value if required
+ if (valueString === '') {
+ valueString = undefined
+ value = undefined
+ if (requireValue) {
+ error = 'Enter a valid numerical value'
+ }
+ } else {
+ value = Number(valueString)
}
- if (unitString === '' && !requireUnit) {
- return {value, valueString, unitString}
+
+ // Check unit if required
+ if (requireUnit) {
+ if (unitString === '') {
+ return {valueString, value, error: 'Unit is required'}
+ }
}
- if (dim === 'dimensionless' && unitString !== '') {
- return {value, valueString, unitString, error: 'Enter a numerical value without units'}
+
+ // Try to parse with MathJS: it can extract the unit even when it is mixed
+ // with numbers
+ input = normalizeExpression(input)
+ let unitMathJS
+ try {
+ unitMathJS = UnitMathJS.parse(input, {allowNoUnits: true})
+ } catch (e) {
+ return {valueString, error: e.message}
}
+
let unit
+ unitMathJS.value = null
try {
- unit = new Unit(dim === 'dimensionless' ? 'dimensionless' : input)
- } catch {
- return {valueString, value, unitString, error: `Unit "${unitString}" is not available`}
+ unit = new Unit(unitMathJS)
+ } catch (e) {
+ error = e.msg
+ }
+ if (error) {
+ return {valueString, value, unit, error}
}
- const inputDim = unit.dimension(false)
- if (inputDim !== dimension) {
- return {valueString, value, unitString, unit, error: `Unit "${unitString}" has incompatible dimension`}
+
+ // If unit is not required and it is dimensionless, return without new unit
+ if (!requireUnit && unit.dimension() === 'dimensionless') {
+ return {valueString, value}
}
- return {value, valueString, unit, unitString}
+
+ // TODO: This check is not enough: the input may be compatible after the base
+ // units are compared.
+ if (dimension !== null) {
+ const inputDim = unit.dimension()
+ if (inputDim !== dimension) {
+ error = `Unit "${unit.label(false)}" is incompatible with dimension "${dimension}"`
+ }
+ }
+
+ return {value, valueString, unit, error}
}
diff --git a/gui/src/components/units/Quantity.spec.js b/gui/src/components/units/Quantity.spec.js
index e0a1f225eed595c1df0780b2521b305f5c1e5251..205326066f8ed5d12e9952d05eb89b776b0470ee 100644
--- a/gui/src/components/units/Quantity.spec.js
+++ b/gui/src/components/units/Quantity.spec.js
@@ -16,7 +16,8 @@
* limitations under the License.
*/
-import { Quantity } from './Quantity'
+import { Unit } from './Unit'
+import { Quantity, parseQuantity } from './Quantity'
import { dimensionMap } from './UnitContext'
test('conversion works both ways for each compatible unit', async () => {
@@ -121,3 +122,23 @@ test.each([
}
expect(valueA).toBeCloseTo(10 * valueB)
})
+
+test.each([
+ ['number only', '100', undefined, true, false, {valueString: '100', value: 100}],
+ ['unit only', 'joule', null, false, true, {valueString: undefined, value: undefined, unit: new Unit('joule')}],
+ ['number and unit with dimension', '100 joule', 'energy', true, true, {valueString: '100', value: 100, unit: new Unit('joule')}],
+ ['number and unit without dimension', '100 joule', null, true, true, {valueString: '100', value: 100, unit: new Unit('joule')}],
+ ['incorrect dimension', '100 joule', 'length', true, true, {valueString: '100', value: 100, unit: new Unit('joule'), error: 'Unit "joule" is incompatible with dimension "length"'}],
+ ['missing unit', '100', 'length', true, true, {valueString: '100', value: 100, unit: undefined, error: 'Unit is required'}],
+ ['missing value', 'joule', 'energy', true, true, {valueString: undefined, value: undefined, unit: new Unit('joule'), error: 'Enter a valid numerical value'}],
+ ['mixing number and quantity #1', '1 / joule', 'energy^-1', false, false, {valueString: '1', value: 1, unit: new Unit('1 / joule')}],
+ ['mixing number and quantity #2', '100 / joule', 'energy^-1', false, false, {valueString: '100', value: 100, unit: new Unit('1 / joule')}]
+
+]
+)('test parseQuantity: %s', async (name, input, dimension, requireValue, requireUnit, expected) => {
+ const result = parseQuantity(input, dimension, requireValue, requireUnit)
+ expect(result.valueString === expected.valueString).toBe(true)
+ expect(result.value === expected.value).toBe(true)
+ expect(result.unit?.label() === expected.unit?.label()).toBe(true)
+ expect(result.error === expected.error).toBe(true)
+})
diff --git a/gui/src/components/units/Unit.js b/gui/src/components/units/Unit.js
index d0a3e25307dd85036bcce5edcf0641a3a79e9cea..220ac7bc8e3aeb3437b357abfb47510ebb07149c 100644
--- a/gui/src/components/units/Unit.js
+++ b/gui/src/components/units/Unit.js
@@ -19,10 +19,12 @@ import {isNil, has, isString} from 'lodash'
import {Unit as UnitMathJS} from 'mathjs'
import {unitToAbbreviationMap} from './UnitContext'
+export const DIMENSIONLESS = 'dimensionless'
+
/**
* Helper class for persisting unit information.
*
- * Builds upon the math.js Unit class system, but adds additional functionality,
+ * Builds upon the math.js Unit class, but adds additional functionality,
* including:
* - Ability to convert to any unit system given as an argument
* - Abbreviated labels for dense formatting
@@ -33,7 +35,7 @@ export class Unit {
*/
constructor(unit) {
if (isString(unit)) {
- unit = this.normalizeExpression(unit)
+ unit = normalizeExpression(unit)
unit = new UnitMathJS(undefined, unit)
} else if (unit instanceof Unit) {
unit = unit.mathjsUnit.clone()
@@ -47,25 +49,6 @@ export class Unit {
// this._label = undefined
}
- /**
- * Normalizes the given expression into a format that can be parsed by MathJS.
- *
- * This function will replace the Pint power symbol of '**' with the symbol
- * '^' used by MathJS. In addition, we convert any 'delta'-units (see:
- * https://pint.readthedocs.io/en/stable/nonmult.html) into their regular
- * counterparts: MathJS will automatically ignore the offset when using
- * non-multiplicative units in expressions.
- *
- * @param {str} expression Expression
- * @returns string Expression in normalized form
- */
- normalizeExpression(expression) {
- let normalized = expression.replace(/\*\*/g, '^')
- normalized = normalized.replace(/delta_/g, '')
- normalized = normalized.replace(/Δ/g, '')
- return normalized
- }
-
/**
* Checks if the given unit has the same base dimensions as this one.
* @param {str | Unit} unit Unit to compare to
@@ -73,7 +56,7 @@ export class Unit {
*/
equalBase(unit) {
if (isString(unit)) {
- unit = this.normalizeExpression(unit)
+ unit = normalizeExpression(unit)
unit = new Unit(unit)
}
return this.mathjsUnit.equalBase(unit.mathjsUnit)
@@ -101,7 +84,7 @@ export class Unit {
let nDen = 0
function getName(unit) {
- if (unit.base.key === 'dimensionless') return ''
+ if (unit.base.key === DIMENSIONLESS) return ''
return abbreviate
? unitToAbbreviationMap?.[unit.name] || unit.name
: unit.name
@@ -207,7 +190,7 @@ export class Unit {
* the original unit dimensions are used.
* @returns The dimensionality as a string, e.g. 'time^2 energy mass^-2'
*/
- dimension(base = true) {
+ dimension(base = false) {
const dimensions = Object.keys(UnitMathJS.BASE_UNITS)
const dimensionMap = Object.fromEntries(dimensions.map(name => [name, 0]))
@@ -227,9 +210,10 @@ export class Unit {
}
}
}
- return Object.entries(dimensionMap)
- .filter(d => d[1] !== 0)
- .map(d => `${d[0]}${((d[1] < 0 || d[1] > 1) && `^${d[1]}`) || ''}`).join(' ')
+ const dims = Object.entries(dimensionMap).filter(d => d[1] !== 0)
+ return dims.length > 0
+ ? dims.map(d => `${d[0]}${((d[1] < 0 || d[1] > 1) && `^${d[1]}`) || ''}`).join(' ')
+ : DIMENSIONLESS
}
/**
@@ -240,7 +224,7 @@ export class Unit {
*/
to(unit) {
if (isString(unit)) {
- unit = this.normalizeExpression(unit)
+ unit = normalizeExpression(unit)
} else if (unit instanceof Unit) {
unit = unit.label()
} else {
@@ -251,7 +235,7 @@ export class Unit {
// to parse units like 1/<unit> as Math.js units which have values, and then
// will raise an exception when converting between valueless and valued
// unit. The workaround is to explicitly define a valueless unit.
- unit = new UnitMathJS(undefined, unit)
+ unit = new UnitMathJS(undefined, unit === '' ? DIMENSIONLESS : unit)
return new Unit(this.mathjsUnit.to(unit))
}
@@ -362,3 +346,22 @@ export class Unit {
return new Unit(ret)
}
}
+
+/**
+ * Normalizes the given expression into a format that can be parsed by MathJS.
+ *
+ * This function will replace the Pint power symbol of '**' with the symbol
+ * '^' used by MathJS. In addition, we convert any 'delta'-units (see:
+ * https://pint.readthedocs.io/en/stable/nonmult.html) into their regular
+ * counterparts: MathJS will automatically ignore the offset when using
+ * non-multiplicative units in expressions.
+ *
+ * @param {str} expression Expression
+ * @returns string Expression in normalized form
+ */
+export function normalizeExpression(expression) {
+ let normalized = expression.replace(/\*\*/g, '^')
+ normalized = normalized.replace(/delta_/g, '')
+ normalized = normalized.replace(/Δ/g, '')
+ return normalized
+}
diff --git a/gui/src/components/units/Unit.spec.js b/gui/src/components/units/Unit.spec.js
index 851b28246b3e9489a5daee9631e5c9b67a5ebb91..7cd88133bc700fbb8a531c4b5726dbc17959d7c9 100644
--- a/gui/src/components/units/Unit.spec.js
+++ b/gui/src/components/units/Unit.spec.js
@@ -63,15 +63,15 @@ test.each([
})
test.each([
- ['dimensionless', 'dimensionless', 'dimensionless'],
- ['single unit', 'meter', 'length'],
- ['fixed order 1', 'meter * second', 'length time'],
- ['fixed order 2', 'second * meter', 'length time'],
- ['power', 'meter^3 * second^-1', 'length^3 time^-1'],
+ ['dimensionless', 'dimensionless', 'dimensionless', false],
+ ['single unit', 'meter', 'length', false],
+ ['fixed order 1', 'meter * second', 'length time', false],
+ ['fixed order 2', 'second * meter', 'length time', false],
+ ['power', 'meter^3 * second^-1', 'length^3 time^-1', false],
['in derived', 'joule', 'energy', false],
- ['in base', 'joule', 'mass length^2 time^-2']
+ ['in base units', 'joule', 'mass length^2 time^-2', true]
]
-)('test getting dimension": %s', async (name, unit, dimension, base = true) => {
+)('test getting dimension": %s', async (name, unit, dimension, base) => {
const a = new Unit(unit)
expect(a.dimension(base)).toBe(dimension)
})
diff --git a/gui/src/components/units/UnitDimensionSelect.js b/gui/src/components/units/UnitDimensionSelect.js
index aa7fdbba778f794e77015bd86f6fd267614b24cb..ad06d16703b1a883514205e739445aa625869421 100644
--- a/gui/src/components/units/UnitDimensionSelect.js
+++ b/gui/src/components/units/UnitDimensionSelect.js
@@ -38,7 +38,7 @@ const UnitDimensionSelect = React.memo(({label, dimension, onChange, disabled})
setInputValue(unit?.definition)
}, [unit, dimension])
- const handleAccept = useCallback((unit, unitString) => {
+ const handleAccept = useCallback((unitString, unit) => {
setUnits(old => {
const newUnits = {
...old,
@@ -50,14 +50,10 @@ const UnitDimensionSelect = React.memo(({label, dimension, onChange, disabled})
oldValue.current = unitString
}, [dimension, onChange, setUnits])
- const handleSelect = useCallback((unit, unitString) => {
- handleAccept(unit, unit.label())
+ const handleSelect = useCallback((unitString, unit) => {
+ handleAccept(unit.label(), unit)
}, [handleAccept])
- const handleBlur = useCallback((onAccept) => {
- onAccept(inputValue)
- }, [inputValue])
-
const handleChange = useCallback((value) => {
oldValue.current = value
setInputValue(value)
@@ -70,7 +66,6 @@ const UnitDimensionSelect = React.memo(({label, dimension, onChange, disabled})
onChange={handleChange}
onAccept={handleAccept}
onSelect={handleSelect}
- onBlur={handleBlur}
onError={setError}
dimension={dimension}
error={error}
diff --git a/gui/src/components/units/UnitInput.js b/gui/src/components/units/UnitInput.js
index 9f84b838fd9a9ca9faa3e1f4ade678a4d3fe22fa..bddff7a034e939ae3b58ce033a27d25297e163d7 100644
--- a/gui/src/components/units/UnitInput.js
+++ b/gui/src/components/units/UnitInput.js
@@ -18,6 +18,7 @@
import React, {useCallback, useEffect, useMemo, useRef, useContext, createContext} from 'react'
import PropTypes from 'prop-types'
+import {isNil} from 'lodash'
import {getSuggestions} from '../../utils'
import {unitMap} from './UnitContext'
import {parseQuantity} from './Quantity'
@@ -47,7 +48,7 @@ export const useInputStyles = makeStyles(theme => ({
alignItems: 'stretch'
}
}))
-export const UnitInput = React.memo(({value, error, onChange, onAccept, onSelect, onError, onBlur, dimension, options, disabled, label, disableGroup}) => {
+export const UnitInput = React.memo(({value, error, onChange, onAccept, onSelect, onError, dimension, options, disabled, label, disableGroup, optional}) => {
const styles = useInputStyles()
// Predefine all option objects, all option paths and also pre-tokenize the
@@ -55,11 +56,12 @@ export const UnitInput = React.memo(({value, error, onChange, onAccept, onSelect
const {keys, filter, finalOptions} = useMemo(() => {
const finalOptions = {}
Object.entries(unitMap)
- .filter(([key, unit]) => unit.dimension === dimension)
+ .filter(([key, unit]) => dimension ? unit.dimension === dimension : true)
.forEach(([key, unit]) => {
+ const unitAbbreviation = unit.abbreviation ? ` (${unit.abbreviation})` : ''
finalOptions[key] = {
key: key,
- primary: `${unit.label} (${unit.abbreviation})`,
+ primary: `${unit.label}${unitAbbreviation}`,
secondary: unit.aliases?.splice(1).join(', '),
dimension: unit.dimension,
unit: unit
@@ -70,31 +72,27 @@ export const UnitInput = React.memo(({value, error, onChange, onAccept, onSelect
return {keys, filter, finalOptions}
}, [dimension])
- const handleChange = useCallback((value) => {
- onChange?.(value)
- }, [onChange])
-
- const handleAccept = useCallback((key) => {
- const {unit, unitString, error} = parseQuantity(key, false, true, dimension)
- if (error) {
- onError(error)
- } else {
- onAccept?.(unit, unitString)
+ const validate = useCallback((value) => {
+ if (isNil(value) || value?.trim?.() === '') {
+ if (optional) {
+ return {valid: true}
+ } else {
+ return {valid: false, error: 'Please specify a value'}
+ }
}
- }, [onAccept, onError, dimension])
-
- const handleError = useCallback((value) => {
- onError?.(value)
- }, [onError])
+ const {error, unit} = parseQuantity(value, dimension, false, true)
+ return {valid: !error, error, data: unit}
+ }, [optional, dimension])
- const handleSelect = useCallback((key) => {
- const {unit, unitString, error} = parseQuantity(key, false, true, dimension)
+ // Revalidate input when dimension changes
+ useEffect(() => {
+ if (!value) return
+ const {error} = validate(value)
if (error) {
- onError(error)
- } else {
- onSelect?.(unit, unitString)
+ onError?.(error)
}
- }, [onSelect, onError, dimension])
+ // eslint-disable-next-line react-hooks/exhaustive-deps
+ }, [dimension])
// Used to filter the shown options based on input
const filterOptions = useCallback((opt, { inputValue }) => {
@@ -107,13 +105,12 @@ export const UnitInput = React.memo(({value, error, onChange, onAccept, onSelect
value={value}
TextFieldProps={{label, disabled}}
error={error}
- onChange={handleChange}
- onSelect={handleSelect}
- onAccept={handleAccept}
- onError={handleError}
- onBlur={() => { onBlur(handleAccept) }}
+ onChange={onChange}
+ onSelect={onSelect}
+ onAccept={onAccept}
+ onError={onError}
+ validate={validate}
disableClearable
- disableAcceptOnBlur
suggestAllOnFocus
showOpenSuggestions
suggestions={keys}
@@ -148,7 +145,8 @@ UnitInput.propTypes = {
onBlur: PropTypes.func,
onError: PropTypes.func,
disabled: PropTypes.bool,
- disableGroup: PropTypes.bool
+ disableGroup: PropTypes.bool,
+ optional: PropTypes.bool
}
export default UnitInput
diff --git a/gui/src/utils.js b/gui/src/utils.js
index ee928ab45b22cfaf4b0596a1ceb03438901167b7..c4305bfbebd2e40985616962a758942c342a0e52 100644
--- a/gui/src/utils.js
+++ b/gui/src/utils.js
@@ -1,3 +1,4 @@
+/* eslint-disable no-unused-vars */
/*
* Copyright The NOMAD Authors.
*
@@ -16,9 +17,10 @@
* limitations under the License.
*/
import minimatch from 'minimatch'
-import { cloneDeep, merge, isSet, isNil, isArray, isString, isNumber, isPlainObject, startCase, isEmpty } from 'lodash'
+import { cloneDeep, merge, isSet, isNil, isArray, isString, isNumber, isPlainObject, startCase, isEmpty, keys } from 'lodash'
import { Quantity } from './components/units/Quantity'
import { format } from 'date-fns'
+import jmespath from 'jmespath'
import { dateFormat, guiBase, apiBase, searchQuantities, parserMetadata, schemaSeparator, dtypeSeparator, yamlSchemaPrefix } from './config'
const crypto = require('crypto')
@@ -100,6 +102,65 @@ export function getDeep(data, path, separator = '.') {
return segments.reduce((current, segment) => current && current[segment], data)
}
+/**
+ * Used to retrieve all found options from a nested and repeated structure using
+ * depth-first search.
+ *
+ * @param {object} data The data to traverse
+ * @param {str} path Path to traverse
+ * @return All found values at the given path. Empty list if nothing was found.
+ */
+export function getDeepAll(data, path, separator = '.') {
+ const segments = path.split(separator)
+ const values = []
+
+ function getRecursive(data, segments, values) {
+ let current = data
+ let i = 0
+ for (const segment of segments) {
+ i += 1
+ current = current[segment]
+ if (!current) break
+ if (isArray(current)) {
+ for (const item of current) {
+ getRecursive(item, segments.slice(i), values)
+ }
+ } else if (isPlainObject(current)) {
+ getRecursive(current, segments.slice(i + 1), values)
+ } else {
+ values.push(current)
+ }
+ }
+ }
+
+ getRecursive(data, segments, values)
+ return values
+}
+
+/**
+ * Used to set a value to a nested object. Will create the hierarchy on the go
+ * if it is missing.
+ *
+ * @param {object} data The data to traverse.
+ * @param {str} path Path to use
+ * @param {value} path Value to store
+ */
+export function setDeep(data, path, value, separator = '.') {
+ const segments = path.split(separator)
+ let current = data
+ for (let i = 0; i < segments.length; ++i) {
+ const segment = segments[i]
+ if (i === segments.length - 1) {
+ current[segment] = value
+ } else {
+ if (isNil(current[segment])) {
+ current[segment] = {}
+ }
+ current = current[segment]
+ }
+ }
+}
+
/**
* Map that works on n-dimensional arrays. Implemented with simple for loops for
* performance.
@@ -1555,3 +1616,121 @@ export function glob(path, include, exclude) {
}
return match
}
+
+/**
+ * Used to validate JMESPath.
+ * @param {str} input
+ * @returns
+ */
+export function validateJMESPath(input) {
+ return jmespath.compile(input)
+}
+
+/**
+ * Used to parse a JMESPath input.
+ * @param {str} input
+ * @returns
+ */
+export function parseJMESPath(input) {
+ // Remove possible schema+dtype specification
+ const regexp = /#[a-zA-Z0-9_.#]+/g
+ const match = regexp.exec(input)
+ let schema = ''
+ let path = input
+ if (match) {
+ schema = match[0]
+ path = input.slice(0, match.index) + input.slice(match.index + schema.length)
+ }
+
+ // Try to compile JMESPath call, report error
+ let error
+ let ast
+ try {
+ ast = validateJMESPath(path)
+ } catch (e) {
+ return {quantity: undefined, path: undefined, extras: undefined, error: e.message, schema: ''}
+ }
+
+ // Walk down depth-first the AST to extract the targeted quantity
+ function recurseAST(node) {
+ const type = node?.type
+ const name = node?.name
+ const children = node?.children
+ let field = []
+ let extras = []
+
+ if (children) {
+ const childFields = []
+ const childExtras = []
+ for (const child of children) {
+ const [fieldInner, extrasInner] = recurseAST(child)
+ childFields.push(fieldInner)
+ childExtras.push(extrasInner)
+ }
+ // In filter projections we save the filter field in extras
+ if (type === 'FilterProjection') {
+ for (const childField of childFields.slice(0, 2)) {
+ field = [...field, ...childField]
+ }
+ extras = [...extras, [...childFields[0], ...childFields[2]]]
+ // In *_by we save the referenced variable in extras
+ } else if (type === 'Function' && name === 'min_by') {
+ field = [...field, ...childFields[0]]
+ extras = [...extras, [...childFields[0], ...childFields[1]]]
+ // For other types we simply extend definitions and extras in the order
+ // they are defined in
+ } else {
+ for (const childField of childFields) {
+ field = [...field, ...childField]
+ }
+ for (const childExtra of childExtras) {
+ extras = [...extras, ...childExtra]
+ }
+ }
+ } else {
+ if (type === 'Field') {
+ return [[name], extras]
+ }
+ }
+ return [field, extras]
+ }
+
+ const [field, extrasList] = recurseAST(ast)
+ const quantity = field.join('.') + schema
+ const extras = extrasList.map(x => x.join('.') + schema)
+
+ return {quantity, extras, path, schema, error}
+}
+
+/**
+ * Cleans the given object/array recursively from undefined values and empty
+ * objects.
+ * @param {*} obj The input list or object to clean.
+ */
+export function cleanse(obj) {
+ // Clean array
+ if (isArray(obj)) {
+ for (const item of obj) {
+ cleanse(item)
+ }
+ // Clean object
+ } else {
+ for (const key of keys(obj)) {
+ // Get this value and its type
+ const value = obj[key]
+ const type = typeof value
+ if (isPlainObject(value)) {
+ cleanse(value)
+ if (isEmpty(value)) {
+ delete obj[key]
+ }
+ } else if (isArray(value)) {
+ for (const item of value) {
+ cleanse(item)
+ }
+ } else if (type === "undefined") {
+ delete obj[key]
+ }
+ }
+ }
+}
diff --git a/gui/src/utils.spec.js b/gui/src/utils.spec.js
index 0fc6fdf82a5bb543a51c4de430a954027b53823b..c88944d5eddddce52d06ac12abb708386b974305 100644
--- a/gui/src/utils.spec.js
+++ b/gui/src/utils.spec.js
@@ -24,9 +24,11 @@ import {
resolveNomadUrl,
normalizeNomadUrl,
refType,
- refRelativeTo
+ refRelativeTo,
+ parseJMESPath
} from './utils'
import { apiBase, urlAbs } from './config'
+import { isEqual } from 'lodash'
describe('titleCase', () => {
it('runs on empty strings', () => {
@@ -557,3 +559,153 @@ test.each([
])('absolute url creation: %s ', (id, input, output, base, protocol = undefined) => {
expect(urlAbs(input, base, protocol)).toBe(output)
})
+
+test.each([
+ [
+ 'simple subexpression',
+ 'results.material.n_elements',
+ {
+ quantity: 'results.material.n_elements',
+ path: 'results.material.n_elements',
+ extras: [],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'index expression',
+ 'results.material.elements[0]',
+ {
+ quantity: 'results.material.elements',
+ path: 'results.material.elements[0]',
+ extras: [],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'slicing ',
+ 'results.material.elements[0:5]',
+ {
+ quantity: 'results.material.elements',
+ path: 'results.material.elements[0:5]',
+ extras: [],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'list projection',
+ 'results.properties.electronic.band_gap[*].value',
+ {
+ quantity: 'results.properties.electronic.band_gap.value',
+ path: 'results.properties.electronic.band_gap[*].value',
+ extras: [],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'flatten projection',
+ 'results.properties[].electronic.band_gap[].value',
+ {
+ quantity: 'results.properties.electronic.band_gap.value',
+ path: 'results.properties[].electronic.band_gap[].value',
+ extras: [],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'function with one argument',
+ 'min(results.properties.electronic.band_gap[*].value)',
+ {
+ quantity: 'results.properties.electronic.band_gap.value',
+ path: 'min(results.properties.electronic.band_gap[*].value)',
+ extras: [],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'function with two arguments',
+ 'min_by(results.properties.electronic.band_gap[*], &value).type',
+ {
+ quantity: 'results.properties.electronic.band_gap.type',
+ path: 'min_by(results.properties.electronic.band_gap[*], &value).type',
+ extras: ['results.properties.electronic.band_gap.value'],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'filter projection',
+ "results.material.topology[?label=='original'].cell.a",
+ {
+ quantity: 'results.material.topology.cell.a',
+ path: "results.material.topology[?label=='original'].cell.a",
+ extras: ['results.material.topology.label'],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'pipe',
+ 'results.properties.electronic.band_gap[*].value | min(@)',
+ {
+ quantity: 'results.properties.electronic.band_gap.value',
+ path: 'results.properties.electronic.band_gap[*].value | min(@)',
+ extras: [],
+ error: undefined,
+ schema: ''
+ }
+ ],
+ [
+ 'schema name and dtype are handled correctly 1',
+ 'min_by(results.properties.electronic.band_gap[*], &value).type#MySchema#int',
+ {
+ quantity: 'results.properties.electronic.band_gap.type#MySchema#int',
+ path: 'min_by(results.properties.electronic.band_gap[*], &value).type',
+ extras: ['results.properties.electronic.band_gap.value#MySchema#int'],
+ error: undefined,
+ schema: '#MySchema#int'
+ }
+ ],
+ [
+ 'schema name and dtype are handled correctly 2',
+ 'results.properties.electronic.band_gap[*].value#MySchema | min(@)',
+ {
+ quantity: 'results.properties.electronic.band_gap.value#MySchema',
+ path: 'results.properties.electronic.band_gap[*].value | min(@)',
+ extras: [],
+ error: undefined,
+ schema: '#MySchema'
+ }
+ ],
+ [
+ 'syntax error',
+ 'results.material.n_elements[*',
+ {
+ quantity: undefined,
+ path: undefined,
+ extras: undefined,
+ error: 'Expected Rbracket, got: EOF',
+ schema: ''
+ }
+ ]
+ // Object projection is not supported, as we cannot tell ES which properties
+ // to fetch. If the JMESPath query is made by the API, then this might work as
+ // well.
+ // [
+ // 'object projection',
+ // 'results.properties.electronic.*.type',
+ // {
+ // quantity: '?',
+ // path: '?',
+ // extras: [],
+ // error: undefined
+ // }
+ // ],
+])('parseJMESPath: %s ', (id, input, output) => {
+ expect(isEqual(parseJMESPath(input), output)).toBe(true)
+})
diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js
index 8b34a7bc18d901928e4761235d59cd0a3dc9aa2a..e58563155dc78e1bef0bc6abfee56e3bd4ac65a1 100644
--- a/gui/tests/artifacts.js
+++ b/gui/tests/artifacts.js
@@ -8,7 +8,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"upload_name": {
"name": "upload_name",
@@ -19,6 +20,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"upload_create_time": {
@@ -29,7 +31,8 @@ window.nomadArtifacts = {
"type_data": "nomad.metainfo.metainfo._Datetime"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"entry_id": {
"name": "entry_id",
@@ -39,7 +42,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"entry_name": {
"name": "entry_name",
@@ -50,6 +54,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"entry_name.prefix": {
@@ -60,7 +65,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"entry_type": {
"name": "entry_type",
@@ -70,7 +76,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"calc_id": {
"name": "calc_id",
@@ -80,7 +87,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"entry_create_time": {
"name": "entry_create_time",
@@ -90,7 +98,8 @@ window.nomadArtifacts = {
"type_data": "nomad.metainfo.metainfo._Datetime"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"parser_name": {
"name": "parser_name",
@@ -100,7 +109,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"mainfile": {
"name": "mainfile",
@@ -111,6 +121,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"mainfile.path": {
@@ -121,7 +132,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"mainfile_key": {
"name": "mainfile_key",
@@ -131,7 +143,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"mainfile_key.path": {
"name": "mainfile_key",
@@ -141,7 +154,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"text_search_contents": {
"name": "text_search_contents",
@@ -154,7 +168,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"files": {
"name": "files",
@@ -167,7 +182,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"files.path": {
"name": "files",
@@ -180,7 +196,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"pid": {
"name": "pid",
@@ -190,7 +207,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"raw_id": {
"name": "raw_id",
@@ -200,7 +218,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"external_id": {
"name": "external_id",
@@ -210,7 +229,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"published": {
"name": "published",
@@ -220,7 +240,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"publish_time": {
"name": "publish_time",
@@ -230,7 +251,8 @@ window.nomadArtifacts = {
"type_data": "nomad.metainfo.metainfo._Datetime"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"with_embargo": {
"name": "with_embargo",
@@ -240,7 +262,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"processed": {
"name": "processed",
@@ -250,7 +273,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"last_processing_time": {
"name": "last_processing_time",
@@ -260,7 +284,8 @@ window.nomadArtifacts = {
"type_data": "nomad.metainfo.metainfo._Datetime"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"processing_errors": {
"name": "processing_errors",
@@ -273,7 +298,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"nomad_version": {
"name": "nomad_version",
@@ -283,7 +309,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"nomad_commit": {
"name": "nomad_commit",
@@ -293,7 +320,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"comment": {
"name": "comment",
@@ -303,7 +331,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"references": {
"name": "references",
@@ -316,7 +345,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"external_db": {
"name": "external_db",
@@ -333,7 +363,8 @@ window.nomadArtifacts = {
]
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"origin": {
"name": "origin",
@@ -343,7 +374,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"main_author.name": {
"name": "name",
@@ -353,6 +385,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"main_author.name.text": {
@@ -362,7 +395,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"main_author.user_id": {
"name": "user_id",
@@ -372,7 +406,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"main_author": {
"name": "main_author",
@@ -382,7 +417,8 @@ window.nomadArtifacts = {
"type_data": "User"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"authors.name": {
"name": "name",
@@ -392,6 +428,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"authors.name.text": {
@@ -401,7 +438,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"authors": {
"name": "authors",
@@ -414,7 +452,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"writers.name": {
"name": "name",
@@ -424,6 +463,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"writers.name.text": {
@@ -433,7 +473,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"writers.user_id": {
"name": "user_id",
@@ -443,7 +484,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"writers": {
"name": "writers",
@@ -456,7 +498,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"writer_groups": {
"name": "writer_groups",
@@ -469,7 +512,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"viewers.name": {
"name": "name",
@@ -479,6 +523,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"viewers.name.text": {
@@ -488,7 +533,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"viewers.user_id": {
"name": "user_id",
@@ -498,7 +544,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"viewers": {
"name": "viewers",
@@ -511,7 +558,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"viewer_groups": {
"name": "viewer_groups",
@@ -524,7 +572,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"datasets.dataset_id": {
"name": "dataset_id",
@@ -534,7 +583,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"datasets.dataset_name": {
"name": "dataset_name",
@@ -545,6 +595,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"datasets.doi": {
@@ -555,7 +606,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"datasets.dataset_create_time": {
"name": "dataset_create_time",
@@ -565,7 +617,8 @@ window.nomadArtifacts = {
"type_data": "nomad.metainfo.metainfo._Datetime"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"datasets.dataset_modified_time": {
"name": "dataset_modified_time",
@@ -575,7 +628,8 @@ window.nomadArtifacts = {
"type_data": "nomad.metainfo.metainfo._Datetime"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"datasets.dataset_type": {
"name": "dataset_type",
@@ -588,7 +642,8 @@ window.nomadArtifacts = {
]
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"datasets": {
"name": "datasets",
@@ -601,7 +656,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"domain": {
"name": "domain",
@@ -614,7 +670,8 @@ window.nomadArtifacts = {
]
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"n_quantities": {
"name": "n_quantities",
@@ -624,7 +681,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"quantities": {
"name": "quantities",
@@ -637,7 +695,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"quantities.path": {
"name": "quantities",
@@ -650,7 +709,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"sections": {
"name": "sections",
@@ -663,7 +723,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.elements": {
"name": "elements",
@@ -796,7 +857,8 @@ window.nomadArtifacts = {
"1..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.nelements": {
"name": "nelements",
@@ -806,7 +868,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.elements_ratios": {
"name": "elements_ratios",
@@ -819,7 +882,8 @@ window.nomadArtifacts = {
"nelements"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.chemical_formula_descriptive": {
"name": "chemical_formula_descriptive",
@@ -829,7 +893,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.chemical_formula_reduced": {
"name": "chemical_formula_reduced",
@@ -839,7 +904,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.chemical_formula_hill": {
"name": "chemical_formula_hill",
@@ -849,7 +915,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.chemical_formula_anonymous": {
"name": "chemical_formula_anonymous",
@@ -859,7 +926,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -869,7 +937,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.nsites": {
"name": "nsites",
@@ -879,7 +948,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"optimade.structure_features": {
"name": "structure_features",
@@ -896,7 +966,8 @@ window.nomadArtifacts = {
"1..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"section_defs.definition_qualified_name": {
"name": "definition_qualified_name",
@@ -906,7 +977,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"section_defs.definition_id": {
"name": "definition_id",
@@ -916,7 +988,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"section_defs.used_directly": {
"name": "used_directly",
@@ -926,7 +999,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.target_reference": {
"name": "target_reference",
@@ -936,7 +1010,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.target_entry_id": {
"name": "target_entry_id",
@@ -946,7 +1021,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.target_mainfile": {
"name": "target_mainfile",
@@ -956,7 +1032,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.target_upload_id": {
"name": "target_upload_id",
@@ -966,7 +1043,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.target_name": {
"name": "target_name",
@@ -976,7 +1054,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.target_path": {
"name": "target_path",
@@ -986,7 +1065,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.source_name": {
"name": "source_name",
@@ -996,7 +1076,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.source_path": {
"name": "source_path",
@@ -1006,7 +1087,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"entry_references.source_quantity": {
"name": "source_quantity",
@@ -1016,7 +1098,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.id": {
"name": "id",
@@ -1026,7 +1109,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.definition": {
"name": "definition",
@@ -1036,7 +1120,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.path_archive": {
"name": "path_archive",
@@ -1046,7 +1131,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.bool_value": {
"name": "bool_value",
@@ -1056,7 +1142,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.str_value": {
"name": "str_value",
@@ -1066,7 +1153,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.str_value.keyword": {
"name": "str_value",
@@ -1076,7 +1164,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.int_value": {
"name": "int_value",
@@ -1086,7 +1175,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.float_value": {
"name": "float_value",
@@ -1096,7 +1186,8 @@ window.nomadArtifacts = {
"type_data": "float"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"search_quantities.datetime_value": {
"name": "datetime_value",
@@ -1106,7 +1197,8 @@ window.nomadArtifacts = {
"type_data": "nomad.metainfo.metainfo._Datetime"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.material.material_id": {
"name": "material_id",
@@ -1116,7 +1208,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.material.material_name": {
"name": "material_name",
@@ -1127,6 +1220,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.structural_type": {
@@ -1147,6 +1241,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.dimensionality": {
@@ -1163,6 +1258,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.building_block": {
@@ -1179,6 +1275,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.functional_type": {
@@ -1193,6 +1290,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.compound_type": {
@@ -1207,6 +1305,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.elements": {
@@ -1341,6 +1440,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.n_elements": {
@@ -1351,7 +1451,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.material.elements_exclusive": {
"name": "elements_exclusive",
@@ -1361,7 +1462,8 @@ window.nomadArtifacts = {
"type_data": "str"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.material.chemical_formula_descriptive": {
"name": "chemical_formula_descriptive",
@@ -1372,6 +1474,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.chemical_formula_reduced": {
@@ -1383,6 +1486,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.chemical_formula_hill": {
@@ -1394,6 +1498,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.chemical_formula_iupac": {
@@ -1405,6 +1510,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.chemical_formula_anonymous": {
@@ -1416,6 +1522,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.chemical_formula_reduced_fragments": {
@@ -1429,7 +1536,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.material.elemental_composition.element": {
"name": "element",
@@ -1559,6 +1667,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.material.elemental_composition.atomic_fraction": {
@@ -1569,7 +1678,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.material.elemental_composition.mass_fraction": {
"name": "mass_fraction",
@@ -1579,7 +1689,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.material.symmetry.bravais_lattice": {
"name": "bravais_lattice",
@@ -1606,6 +1717,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.symmetry.crystal_system": {
@@ -1626,6 +1738,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.symmetry.hall_number": {
@@ -1637,7 +1750,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.material.symmetry.hall_symbol": {
"name": "hall_symbol",
@@ -1649,6 +1763,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.symmetry.point_group": {
@@ -1661,6 +1776,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material.symmetry.space_group_number": {
@@ -1672,7 +1788,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.material.symmetry.space_group_symbol": {
"name": "space_group_symbol",
@@ -1684,6 +1801,7 @@ window.nomadArtifacts = {
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+ "repeats": false,
"suggestion": true
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"aggregatable": true,
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"results.material.symmetry.structure_name": {
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"aggregatable": true,
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@@ -1767,6 +1890,7 @@ window.nomadArtifacts = {
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"aggregatable": true,
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"results.material.topology.method": {
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@@ -1803,7 +1929,8 @@ window.nomadArtifacts = {
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"results.material.topology.structural_type": {
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@@ -1870,6 +2000,7 @@ window.nomadArtifacts = {
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"results.material.topology.functional_type": {
@@ -1884,6 +2015,7 @@ window.nomadArtifacts = {
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"aggregatable": true,
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+ "repeats": true,
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"results.material.topology.compound_type": {
@@ -1898,6 +2030,7 @@ window.nomadArtifacts = {
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"aggregatable": true,
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"suggestion": true
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"results.material.topology.elements": {
@@ -2032,6 +2165,7 @@ window.nomadArtifacts = {
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@@ -2042,7 +2176,8 @@ window.nomadArtifacts = {
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@@ -2052,7 +2187,8 @@ window.nomadArtifacts = {
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@@ -2063,6 +2199,7 @@ window.nomadArtifacts = {
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@@ -2107,6 +2247,7 @@ window.nomadArtifacts = {
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@@ -2120,7 +2261,8 @@ window.nomadArtifacts = {
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@@ -2130,7 +2272,8 @@ window.nomadArtifacts = {
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@@ -2143,7 +2286,8 @@ window.nomadArtifacts = {
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@@ -2153,7 +2297,8 @@ window.nomadArtifacts = {
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@@ -2163,7 +2308,8 @@ window.nomadArtifacts = {
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@@ -2174,7 +2320,8 @@ window.nomadArtifacts = {
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@@ -2186,6 +2333,7 @@ window.nomadArtifacts = {
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+ "repeats": true,
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@@ -2197,7 +2345,8 @@ window.nomadArtifacts = {
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@@ -2208,7 +2357,8 @@ window.nomadArtifacts = {
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@@ -2219,7 +2369,8 @@ window.nomadArtifacts = {
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@@ -2230,7 +2381,8 @@ window.nomadArtifacts = {
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@@ -2241,7 +2393,8 @@ window.nomadArtifacts = {
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@@ -2251,7 +2404,8 @@ window.nomadArtifacts = {
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@@ -2262,7 +2416,8 @@ window.nomadArtifacts = {
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@@ -2272,7 +2427,8 @@ window.nomadArtifacts = {
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@@ -2412,7 +2569,8 @@ window.nomadArtifacts = {
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@@ -2439,6 +2598,7 @@ window.nomadArtifacts = {
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@@ -2450,7 +2610,8 @@ window.nomadArtifacts = {
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@@ -2461,7 +2622,8 @@ window.nomadArtifacts = {
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@@ -2472,7 +2634,8 @@ window.nomadArtifacts = {
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@@ -2483,7 +2646,8 @@ window.nomadArtifacts = {
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@@ -2494,7 +2658,8 @@ window.nomadArtifacts = {
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@@ -2505,7 +2670,8 @@ window.nomadArtifacts = {
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@@ -2516,7 +2682,8 @@ window.nomadArtifacts = {
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+ "dynamic": false,
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@@ -2527,7 +2694,8 @@ window.nomadArtifacts = {
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+ "dynamic": false,
+ "repeats": true
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@@ -2538,7 +2706,8 @@ window.nomadArtifacts = {
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"unit": "kilogram / meter ** 3",
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+ "dynamic": false,
+ "repeats": true
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@@ -2565,6 +2734,7 @@ window.nomadArtifacts = {
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"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
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+ "repeats": true,
"suggestion": true
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@@ -2596,7 +2767,8 @@ window.nomadArtifacts = {
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"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
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+ "repeats": true,
"suggestion": true
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@@ -2631,7 +2805,8 @@ window.nomadArtifacts = {
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@@ -2643,6 +2818,7 @@ window.nomadArtifacts = {
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"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
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+ "repeats": true,
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@@ -2666,6 +2843,7 @@ window.nomadArtifacts = {
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+ "repeats": true,
"suggestion": true
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@@ -2696,6 +2874,7 @@ window.nomadArtifacts = {
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"aggregatable": true,
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+ "repeats": true,
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+ "repeats": true
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@@ -2720,7 +2900,8 @@ window.nomadArtifacts = {
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],
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+ "dynamic": false,
+ "repeats": true
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@@ -2733,7 +2914,8 @@ window.nomadArtifacts = {
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],
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+ "dynamic": false,
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@@ -2743,7 +2925,8 @@ window.nomadArtifacts = {
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+ "repeats": true
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@@ -2754,7 +2937,8 @@ window.nomadArtifacts = {
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+ "dynamic": false,
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@@ -2774,7 +2959,8 @@ window.nomadArtifacts = {
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@@ -2784,7 +2970,8 @@ window.nomadArtifacts = {
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"results.method.workflow_name": {
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+ "repeats": false,
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+ "repeats": false,
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+ "repeats": false,
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+ "repeats": false,
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@@ -2998,7 +3200,8 @@ window.nomadArtifacts = {
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@@ -3064,7 +3271,8 @@ window.nomadArtifacts = {
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@@ -3076,7 +3284,8 @@ window.nomadArtifacts = {
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+ "dynamic": false,
+ "repeats": true
},
"results.method.simulation.tb.type": {
"name": "type",
@@ -3093,6 +3302,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.tb.localization_type": {
@@ -3107,6 +3317,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.gw.type": {
@@ -3128,6 +3339,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.gw.basis_set_type": {
@@ -3148,6 +3360,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.gw.starting_point_type": {
@@ -3167,7 +3380,8 @@ window.nomadArtifacts = {
]
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.gw.starting_point_names": {
"name": "starting_point_names",
@@ -3181,6 +3395,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.bse.type": {
@@ -3198,6 +3413,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.bse.basis_set_type": {
@@ -3218,6 +3434,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.bse.starting_point_type": {
@@ -3237,7 +3454,8 @@ window.nomadArtifacts = {
]
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.bse.starting_point_names": {
"name": "starting_point_names",
@@ -3251,6 +3469,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.bse.solver": {
@@ -3269,6 +3488,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.bse.gw_type": {
@@ -3289,6 +3509,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.dmft.impurity_solver_type": {
@@ -3313,6 +3534,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.dmft.inverse_temperature": {
@@ -3325,7 +3547,8 @@ window.nomadArtifacts = {
"unit": "1 / joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.dmft.magnetic_state": {
"name": "magnetic_state",
@@ -3341,6 +3564,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.dmft.u": {
@@ -3353,7 +3577,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.dmft.jh": {
"name": "jh",
@@ -3365,7 +3590,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.dmft.analytical_continuation": {
"name": "analytical_continuation",
@@ -3381,7 +3607,8 @@ window.nomadArtifacts = {
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"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.precision.k_line_density": {
"name": "k_line_density",
@@ -3393,7 +3620,8 @@ window.nomadArtifacts = {
"unit": "meter",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.precision.native_tier": {
"name": "native_tier",
@@ -3404,7 +3632,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.precision.basis_set": {
"name": "basis_set",
@@ -3429,6 +3658,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.method.simulation.precision.planewave_cutoff": {
@@ -3441,7 +3671,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.simulation.precision.apw_cutoff": {
"name": "apw_cutoff",
@@ -3452,7 +3683,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.method.measurement.xrd.diffraction_method_name": {
"name": "diffraction_method_name",
@@ -3471,6 +3703,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.n_calculations": {
@@ -3481,7 +3714,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.available_properties": {
"name": "available_properties",
@@ -3494,7 +3728,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structural.radial_distribution_function.type": {
"name": "type",
@@ -3509,6 +3744,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.structural.radial_distribution_function.label": {
@@ -3521,6 +3757,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.structural.radial_distribution_function.provenance.label": {
@@ -3532,7 +3769,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.structural.radial_distribution_function.provenance.molecular_dynamics.time_step": {
"name": "time_step",
@@ -3544,7 +3782,8 @@ window.nomadArtifacts = {
"unit": "second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.structural.radial_distribution_function.provenance.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -3560,7 +3799,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.structural.radius_of_gyration.kind": {
"name": "kind",
@@ -3572,6 +3812,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.structural.radius_of_gyration.label": {
@@ -3584,6 +3825,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.structural.radius_of_gyration.provenance.label": {
@@ -3595,7 +3837,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.structural.radius_of_gyration.provenance.molecular_dynamics.time_step": {
"name": "time_step",
@@ -3607,7 +3850,8 @@ window.nomadArtifacts = {
"unit": "second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.structural.radius_of_gyration.provenance.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -3623,7 +3867,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.structural.diffraction_pattern.incident_beam_wavelength": {
"name": "incident_beam_wavelength",
@@ -3634,7 +3879,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.dynamical.mean_squared_displacement.type": {
"name": "type",
@@ -3649,6 +3895,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.dynamical.mean_squared_displacement.label": {
@@ -3661,6 +3908,7 @@ window.nomadArtifacts = {
"shape": [],
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.dynamical.mean_squared_displacement.provenance.label": {
@@ -3672,7 +3920,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.dynamical.mean_squared_displacement.provenance.molecular_dynamics.time_step": {
"name": "time_step",
@@ -3684,7 +3933,8 @@ window.nomadArtifacts = {
"unit": "second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.dynamical.mean_squared_displacement.provenance.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -3700,7 +3950,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.structures.structure_original.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -3710,7 +3961,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.n_sites": {
"name": "n_sites",
@@ -3720,7 +3972,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.cell_volume": {
"name": "cell_volume",
@@ -3731,7 +3984,8 @@ window.nomadArtifacts = {
},
"unit": "meter ** 3",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.lattice_parameters.a": {
"name": "a",
@@ -3742,7 +3996,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.lattice_parameters.b": {
"name": "b",
@@ -3753,7 +4008,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.lattice_parameters.c": {
"name": "c",
@@ -3764,7 +4020,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.lattice_parameters.alpha": {
"name": "alpha",
@@ -3775,7 +4032,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.lattice_parameters.beta": {
"name": "beta",
@@ -3786,7 +4044,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_original.lattice_parameters.gamma": {
"name": "gamma",
@@ -3797,7 +4056,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -3807,7 +4067,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.n_sites": {
"name": "n_sites",
@@ -3817,7 +4078,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.cell_volume": {
"name": "cell_volume",
@@ -3828,7 +4090,8 @@ window.nomadArtifacts = {
},
"unit": "meter ** 3",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.lattice_parameters.a": {
"name": "a",
@@ -3839,7 +4102,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.lattice_parameters.b": {
"name": "b",
@@ -3850,7 +4114,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.lattice_parameters.c": {
"name": "c",
@@ -3861,7 +4126,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.lattice_parameters.alpha": {
"name": "alpha",
@@ -3872,7 +4138,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.lattice_parameters.beta": {
"name": "beta",
@@ -3883,7 +4150,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_conventional.lattice_parameters.gamma": {
"name": "gamma",
@@ -3894,7 +4162,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -3904,7 +4173,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.n_sites": {
"name": "n_sites",
@@ -3914,7 +4184,8 @@ window.nomadArtifacts = {
"type_data": "int"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.cell_volume": {
"name": "cell_volume",
@@ -3925,7 +4196,8 @@ window.nomadArtifacts = {
},
"unit": "meter ** 3",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.lattice_parameters.a": {
"name": "a",
@@ -3936,7 +4208,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.lattice_parameters.b": {
"name": "b",
@@ -3947,7 +4220,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.lattice_parameters.c": {
"name": "c",
@@ -3958,7 +4232,8 @@ window.nomadArtifacts = {
},
"unit": "meter",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.lattice_parameters.alpha": {
"name": "alpha",
@@ -3969,7 +4244,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.lattice_parameters.beta": {
"name": "beta",
@@ -3980,7 +4256,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.structures.structure_primitive.lattice_parameters.gamma": {
"name": "gamma",
@@ -3991,7 +4268,8 @@ window.nomadArtifacts = {
},
"unit": "radian",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.electronic.band_gap.index": {
"name": "index",
@@ -4001,7 +4279,8 @@ window.nomadArtifacts = {
"type_data": "int32"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_gap.value": {
"name": "value",
@@ -4013,7 +4292,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_gap.type": {
"name": "type",
@@ -4027,7 +4307,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_gap.provenance.label": {
"name": "label",
@@ -4038,7 +4319,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic.spin_polarized": {
"name": "spin_polarized",
@@ -4048,7 +4330,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic.band_gap.index": {
"name": "index",
@@ -4058,7 +4341,8 @@ window.nomadArtifacts = {
"type_data": "int32"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic.band_gap.value": {
"name": "value",
@@ -4070,7 +4354,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic.band_gap.type": {
"name": "type",
@@ -4084,7 +4369,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic.band_gap.provenance.label": {
"name": "label",
@@ -4095,7 +4381,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic_new.spin_polarized": {
"name": "spin_polarized",
@@ -4105,7 +4392,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic_new.has_projected": {
"name": "has_projected",
@@ -4115,7 +4403,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic_new.data.band_gap.index": {
"name": "index",
@@ -4125,7 +4414,8 @@ window.nomadArtifacts = {
"type_data": "int32"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic_new.data.band_gap.value": {
"name": "value",
@@ -4137,7 +4427,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic_new.data.band_gap.type": {
"name": "type",
@@ -4151,7 +4442,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.dos_electronic_new.data.band_gap.provenance.label": {
"name": "label",
@@ -4162,7 +4454,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_structure_electronic.spin_polarized": {
"name": "spin_polarized",
@@ -4172,7 +4465,8 @@ window.nomadArtifacts = {
"type_data": "bool"
},
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_structure_electronic.band_gap.index": {
"name": "index",
@@ -4182,7 +4476,8 @@ window.nomadArtifacts = {
"type_data": "int32"
},
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_structure_electronic.band_gap.value": {
"name": "value",
@@ -4194,7 +4489,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_structure_electronic.band_gap.type": {
"name": "type",
@@ -4208,7 +4504,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.electronic.band_structure_electronic.band_gap.provenance.label": {
"name": "label",
@@ -4219,7 +4516,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.magnetic.spin_spin_coupling.source": {
"name": "source",
@@ -4233,6 +4531,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.magnetic.magnetic_susceptibility.source": {
@@ -4247,6 +4546,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.efficiency": {
@@ -4258,7 +4558,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.optoelectronic.solar_cell.fill_factor": {
"name": "fill_factor",
@@ -4269,7 +4570,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.optoelectronic.solar_cell.open_circuit_voltage": {
"name": "open_circuit_voltage",
@@ -4281,7 +4583,8 @@ window.nomadArtifacts = {
"unit": "volt",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.optoelectronic.solar_cell.short_circuit_current_density": {
"name": "short_circuit_current_density",
@@ -4293,7 +4596,8 @@ window.nomadArtifacts = {
"unit": "ampere / meter ** 2",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.optoelectronic.solar_cell.illumination_intensity": {
"name": "illumination_intensity",
@@ -4305,7 +4609,8 @@ window.nomadArtifacts = {
"unit": "watt / meter ** 2",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.optoelectronic.solar_cell.device_area": {
"name": "device_area",
@@ -4317,7 +4622,8 @@ window.nomadArtifacts = {
"unit": "meter ** 2",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.optoelectronic.solar_cell.device_architecture": {
"name": "device_architecture",
@@ -4328,6 +4634,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.device_stack": {
@@ -4342,6 +4649,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.absorber": {
@@ -4356,6 +4664,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.absorber_fabrication": {
@@ -4370,6 +4679,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.electron_transport_layer": {
@@ -4384,6 +4694,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.hole_transport_layer": {
@@ -4398,6 +4709,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.substrate": {
@@ -4412,6 +4724,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.back_contact": {
@@ -4426,6 +4739,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.properties.catalytic.reactivity.reaction_name": {
@@ -4437,7 +4751,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.reaction_class": {
"name": "reaction_class",
@@ -4448,7 +4763,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.gas_hourly_space_velocity": {
"name": "gas_hourly_space_velocity",
@@ -4460,7 +4776,8 @@ window.nomadArtifacts = {
"unit": "1 / second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.flow_rate": {
"name": "flow_rate",
@@ -4472,7 +4789,8 @@ window.nomadArtifacts = {
"unit": "meter ** 3 / second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.test_temperatures": {
"name": "test_temperatures",
@@ -4486,7 +4804,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.time_on_stream": {
"name": "time_on_stream",
@@ -4500,7 +4819,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.total_time_on_stream": {
"name": "total_time_on_stream",
@@ -4512,7 +4832,8 @@ window.nomadArtifacts = {
"unit": "second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.pressure": {
"name": "pressure",
@@ -4526,7 +4847,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.reactivity.reactants.name": {
"name": "name",
@@ -4537,7 +4859,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.reactants.gas_concentration_in": {
"name": "gas_concentration_in",
@@ -4548,7 +4871,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.reactants.gas_concentration_out": {
"name": "gas_concentration_out",
@@ -4559,7 +4883,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.reactants.conversion": {
"name": "conversion",
@@ -4570,7 +4895,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.products.name": {
"name": "name",
@@ -4581,7 +4907,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.products.gas_concentration_out": {
"name": "gas_concentration_out",
@@ -4592,7 +4919,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.products.selectivity": {
"name": "selectivity",
@@ -4603,7 +4931,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.products.space_time_yield": {
"name": "space_time_yield",
@@ -4615,7 +4944,8 @@ window.nomadArtifacts = {
"unit": "1 / second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.rates.reaction_rate": {
"name": "reaction_rate",
@@ -4627,7 +4957,8 @@ window.nomadArtifacts = {
"unit": "mole / gram / second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.rates.specific_mass_rate": {
"name": "specific_mass_rate",
@@ -4639,7 +4970,8 @@ window.nomadArtifacts = {
"unit": "mole / gram / second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.rates.specific_surface_area_rate": {
"name": "specific_surface_area_rate",
@@ -4651,7 +4983,8 @@ window.nomadArtifacts = {
"unit": "mole / meter ** 2 / second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.reactivity.rates.turn_over_frequency": {
"name": "turn_over_frequency",
@@ -4663,7 +4996,8 @@ window.nomadArtifacts = {
"unit": "1 / second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.catalytic.catalyst_synthesis.catalyst_name": {
"name": "catalyst_name",
@@ -4674,7 +5008,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.catalyst_synthesis.preparation_method": {
"name": "preparation_method",
@@ -4685,7 +5020,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.catalyst_synthesis.catalyst_type": {
"name": "catalyst_type",
@@ -4696,7 +5032,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.catalyst_characterization.surface_area": {
"name": "surface_area",
@@ -4708,7 +5045,8 @@ window.nomadArtifacts = {
"unit": "meter ** 2 / gram",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.catalytic.catalyst_characterization.method_surface_area": {
"name": "method_surface_area",
@@ -4719,7 +5057,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.mechanical.energy_volume_curve.type": {
"name": "type",
@@ -4740,6 +5079,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.mechanical.bulk_modulus.type": {
@@ -4764,6 +5104,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.mechanical.bulk_modulus.value": {
@@ -4775,7 +5116,8 @@ window.nomadArtifacts = {
},
"unit": "pascal",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.mechanical.shear_modulus.type": {
"name": "type",
@@ -4790,6 +5132,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.mechanical.shear_modulus.value": {
@@ -4801,7 +5144,8 @@ window.nomadArtifacts = {
},
"unit": "pascal",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.thermodynamic.trajectory.available_properties": {
"name": "available_properties",
@@ -4819,7 +5163,8 @@ window.nomadArtifacts = {
"0..*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.thermodynamic.trajectory.provenance.label": {
"name": "label",
@@ -4830,7 +5175,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.thermodynamic.trajectory.provenance.molecular_dynamics.time_step": {
"name": "time_step",
@@ -4842,7 +5188,8 @@ window.nomadArtifacts = {
"unit": "second",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.thermodynamic.trajectory.provenance.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -4858,7 +5205,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.spectroscopic.spectra.type": {
"name": "type",
@@ -4878,6 +5226,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.spectroscopic.spectra.label": {
@@ -4892,6 +5241,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.spectroscopic.spectra.provenance.label": {
@@ -4903,7 +5253,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.spectroscopic.spectra.provenance.eels.detector_type": {
"name": "detector_type",
@@ -4914,6 +5265,7 @@ window.nomadArtifacts = {
},
"aggregatable": true,
"dynamic": false,
+ "repeats": true,
"suggestion": true
},
"results.properties.spectroscopic.spectra.provenance.eels.resolution": {
@@ -4925,7 +5277,8 @@ window.nomadArtifacts = {
},
"unit": "joule",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.spectroscopic.spectra.provenance.eels.max_energy": {
"name": "max_energy",
@@ -4936,7 +5289,8 @@ window.nomadArtifacts = {
},
"unit": "joule",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.spectroscopic.spectra.provenance.eels.min_energy": {
"name": "min_energy",
@@ -4947,7 +5301,8 @@ window.nomadArtifacts = {
},
"unit": "joule",
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.spectroscopic.spectra.provenance.electronic_structure.label": {
"name": "label",
@@ -4958,7 +5313,8 @@ window.nomadArtifacts = {
},
"shape": [],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": true
},
"results.properties.geometry_optimization.convergence_tolerance_energy_difference": {
"name": "convergence_tolerance_energy_difference",
@@ -4970,7 +5326,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.geometry_optimization.convergence_tolerance_force_maximum": {
"name": "convergence_tolerance_force_maximum",
@@ -4982,7 +5339,8 @@ window.nomadArtifacts = {
"unit": "newton",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.geometry_optimization.final_force_maximum": {
"name": "final_force_maximum",
@@ -4994,7 +5352,8 @@ window.nomadArtifacts = {
"unit": "newton",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.geometry_optimization.final_energy_difference": {
"name": "final_energy_difference",
@@ -5006,7 +5365,8 @@ window.nomadArtifacts = {
"unit": "joule",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.properties.geometry_optimization.final_displacement_maximum": {
"name": "final_displacement_maximum",
@@ -5018,7 +5378,8 @@ window.nomadArtifacts = {
"unit": "meter",
"shape": [],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.eln.sections": {
"name": "sections",
@@ -5031,7 +5392,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.eln.tags": {
"name": "tags",
@@ -5044,7 +5406,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.eln.names": {
"name": "names",
@@ -5057,7 +5420,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.eln.descriptions": {
"name": "descriptions",
@@ -5070,7 +5434,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": false,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.eln.instruments": {
"name": "instruments",
@@ -5083,7 +5448,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.eln.methods": {
"name": "methods",
@@ -5096,7 +5462,8 @@ window.nomadArtifacts = {
"*"
],
"aggregatable": true,
- "dynamic": false
+ "dynamic": false,
+ "repeats": false
},
"results.eln.lab_ids": {
"name": "lab_ids",
@@ -5110,6 +5477,7 @@ window.nomadArtifacts = {
],
"aggregatable": true,
"dynamic": false,
+ "repeats": false,
"suggestion": true
},
"results.material": {
diff --git a/gui/tests/env.js b/gui/tests/env.js
index bf5a2a57cc5e61b7e835f996b5e89c079fbef21c..3e413294bc539faf2765d9d8bcc051b84c4a0a51 100644
--- a/gui/tests/env.js
+++ b/gui/tests/env.js
@@ -957,44 +957,44 @@ window.nomadEnv = {
"type": "periodictable",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 9,
"w": 13,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 11,
"w": 14,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 11,
"w": 14,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 8,
"w": 12,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 8,
"w": 12,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.elements",
@@ -1004,44 +1004,44 @@ window.nomadEnv = {
"type": "terms",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 9,
"w": 6,
"x": 30,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 6,
"x": 24,
- "y": 5
+ "y": 5,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 5,
"x": 19,
- "y": 6
+ "y": 6,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 6,
"x": 12,
- "y": 8
+ "y": 8,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 6,
"x": 6,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.symmetry.space_group_symbol",
@@ -1052,44 +1052,44 @@ window.nomadEnv = {
"type": "terms",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 9,
"w": 6,
"x": 19,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 11,
"w": 5,
"x": 19,
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"x": 12,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 4,
"w": 6,
"x": 12,
- "y": 10
+ "y": 10,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 4,
"w": 6,
"x": 12,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 3,
"w": 4,
"x": 8,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type",
@@ -2825,44 +2841,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 14
+ "y": 14,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.reactivity.test_temperatures",
@@ -2875,44 +2891,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 17
+ "y": 17,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 18
+ "y": 18,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 9,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 22
+ "y": 22,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.reactivity.gas_hourly_space_velocity",
@@ -2925,44 +2941,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 9,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 9,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 9,
- "y": 14
+ "y": 14,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 9,
- "y": 13
+ "y": 13,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.reactivity.reactants.gas_concentration_in",
@@ -2975,44 +2991,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 9,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 9,
- "y": 17
+ "y": 17,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 9,
- "y": 14
+ "y": 14,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.reactivity.pressure",
@@ -3025,44 +3041,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 19
+ "y": 19,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 21
+ "y": 21,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 26
+ "y": 26,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 22
+ "y": 22,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 33
+ "y": 33,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.reactivity.products.selectivity",
@@ -3075,44 +3091,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 22
+ "y": 22,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 25
+ "y": 25,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 22
+ "y": 22,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 19
+ "y": 19,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 30
+ "y": 30,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.reactivity.reactants.conversion",
@@ -3125,44 +3141,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 8,
- "y": 25
+ "y": 25,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 9,
- "y": 29
+ "y": 29,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 12,
"x": 0,
- "y": 30
+ "y": 30,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 25
+ "y": 25,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 36
+ "y": 36,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.reactivity.rates.reaction_rate",
@@ -3175,49 +3191,57 @@ window.nomadEnv = {
"type": "scatterplot",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 10,
"x": 8,
- "y": 19
+ "y": 19,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 8,
"w": 9,
"x": 9,
- "y": 21
+ "y": 21,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 8,
"w": 9,
"x": 9,
- "y": 22
+ "y": 22,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 9,
"x": 9,
- "y": 19
+ "y": 19,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 8,
"x": 9,
- "y": 25
+ "y": 25,
+ "minH": 3,
+ "minW": 3
+ }
+ },
+ "x": {
+ "quantity": "results.properties.catalytic.reactivity.reactants.conversion"
+ },
+ "y": {
+ "quantity": "results.properties.catalytic.reactivity.products.selectivity"
+ },
+ "markers": {
+ "color": {
+ "quantity": "results.properties.catalytic.catalyst_characterization.surface_area"
}
},
- "x": "results.properties.catalytic.reactivity.reactants.conversion",
- "y": "results.properties.catalytic.reactivity.products.selectivity",
- "color": "results.properties.catalytic.catalyst_characterization.surface_area",
"size": 1000,
"autorange": true
},
@@ -3225,44 +3249,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 25
+ "y": 25,
+ "minH": 3,
+ "minW": 8
},
"xl": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 9,
"x": 0,
- "y": 29
+ "y": 29,
+ "minH": 3,
+ "minW": 8
},
"lg": {
- "minH": 3,
- "minW": 8,
"h": 4,
"w": 12,
"x": 0,
- "y": 34
+ "y": 34,
+ "minH": 3,
+ "minW": 8
},
"md": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 9,
"x": 0,
- "y": 28
+ "y": 28,
+ "minH": 3,
+ "minW": 8
},
"sm": {
- "minH": 3,
- "minW": 8,
"h": 3,
"w": 8,
"x": 0,
- "y": 39
+ "y": 39,
+ "minH": 3,
+ "minW": 8
}
},
"quantity": "results.properties.catalytic.catalyst_characterization.surface_area",
@@ -3394,44 +3418,44 @@ window.nomadEnv = {
"type": "periodictable",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 10,
"w": 25,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 9,
"w": 19,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 9,
"w": 15,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 8,
"w": 11,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 9,
"x": 0,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.elements",
@@ -3441,44 +3465,44 @@ window.nomadEnv = {
"type": "terms",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 10,
"w": 11,
"x": 25,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 9,
"w": 11,
"x": 19,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 9,
"w": 9,
"x": 15,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 8,
"w": 7,
"x": 11,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 3,
"x": 9,
- "y": 0
+ "y": 0,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.topology.sbu_type",
@@ -3489,44 +3513,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 19,
"x": 0,
- "y": 10
+ "y": 10,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 15,
"x": 0,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 12,
"x": 0,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 4,
"w": 9,
"x": 0,
- "y": 8
+ "y": 8,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 3,
"w": 6,
"x": 0,
- "y": 6
+ "y": 6,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.topology.pore_limiting_diameter",
@@ -3539,44 +3563,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 17,
"x": 19,
- "y": 10
+ "y": 10,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 15,
"x": 0,
- "y": 14
+ "y": 14,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 12,
"x": 0,
- "y": 14
+ "y": 14,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 4,
"w": 9,
"x": 9,
- "y": 8
+ "y": 8,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 3,
"w": 6,
"x": 6,
- "y": 6
+ "y": 6,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.topology.largest_cavity_diameter",
@@ -3589,44 +3613,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 19,
"x": 0,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 15,
"x": 15,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 12,
"x": 11,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 4,
"w": 9,
"x": 0,
- "y": 12
+ "y": 12,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 3,
"w": 6,
"x": 0,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.topology.accessible_surface_area",
@@ -3639,44 +3663,44 @@ window.nomadEnv = {
"type": "histogram",
"layout": {
"xxl": {
- "minH": 3,
- "minW": 3,
"h": 6,
"w": 17,
"x": 19,
- "y": 16
+ "y": 16,
+ "minH": 3,
+ "minW": 3
},
"xl": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 15,
"x": 15,
- "y": 14
+ "y": 14,
+ "minH": 3,
+ "minW": 3
},
"lg": {
- "minH": 3,
- "minW": 3,
"h": 5,
"w": 12,
"x": 11,
- "y": 14
+ "y": 14,
+ "minH": 3,
+ "minW": 3
},
"md": {
- "minH": 3,
- "minW": 3,
"h": 4,
"w": 9,
"x": 9,
- "y": 12
+ "y": 12,
+ "minH": 3,
+ "minW": 3
},
"sm": {
- "minH": 3,
- "minW": 3,
"h": 3,
"w": 6,
"x": 6,
- "y": 9
+ "y": 9,
+ "minH": 3,
+ "minW": 3
}
},
"quantity": "results.material.topology.void_fraction",
diff --git a/gui/yarn.lock b/gui/yarn.lock
index 57b91c21cedeb6435e5b111a04588174d1e261c0..1901854ecba20c9611aca13662baa8669f1b4fb3 100644
--- a/gui/yarn.lock
+++ b/gui/yarn.lock
@@ -10039,6 +10039,11 @@ jest@26.6.0:
import-local "^3.0.2"
jest-cli "^26.6.0"
+jmespath@^0.16.0:
+ version "0.16.0"
+ resolved "https://registry.yarnpkg.com/jmespath/-/jmespath-0.16.0.tgz#b15b0a85dfd4d930d43e69ed605943c802785076"
+ integrity sha512-9FzQjJ7MATs1tSpnco1K6ayiYE3figslrXA72G2HQ/n76RzvYlofyi5QM+iX4YRs/pu3yzxlVQSST23+dMDknw==
+
js-levenshtein@^1.1.6:
version "1.1.6"
resolved "https://registry.yarnpkg.com/js-levenshtein/-/js-levenshtein-1.1.6.tgz#c6cee58eb3550372df8deb85fad5ce66ce01d59d"
diff --git a/nomad/cli/dev.py b/nomad/cli/dev.py
index e1e9dbe7f2befaadc2098b58881decca1c73c336..37213205b8313cdf13bd70e7cf91bfba783009b4 100644
--- a/nomad/cli/dev.py
+++ b/nomad/cli/dev.py
@@ -177,12 +177,14 @@ def _generate_search_quantities():
'aliases',
'aggregatable',
'dynamic',
+ 'repeats',
]
metadict = search_quantity.definition.m_to_dict(with_meta=True)
# UI needs to know whether the quantity can be used in
# aggregations or not.
metadict['aggregatable'] = search_quantity.aggregatable
metadict['dynamic'] = search_quantity.dynamic
+ metadict['repeats'] = search_quantity.repeats
if search_quantity.dynamic:
splitted = search_quantity.qualified_name.split(schema_separator, 1)
if len(splitted) == 2:
diff --git a/nomad/config/models.py b/nomad/config/models.py
index c911d9c19dcc29977112492d4fe1df1c1faa9965..177cbdd397bd996b96e205b31fbb34e28a0de41d 100644
--- a/nomad/config/models.py
+++ b/nomad/config/models.py
@@ -1300,12 +1300,12 @@ class SearchSyntaxes(StrictSettings):
class Layout(StrictSettings):
"""Defines widget size and grid positioning for different breakpoints."""
- minH: int = Field(description='Minimum height in grid units.')
- minW: int = Field(description='Minimum width in grid units.')
h: int = Field(description='Height in grid units')
w: int = Field(description='Width in grid units.')
x: int = Field(description='Horizontal start location in the grid.')
y: int = Field(description='Vertical start location in the grid.')
+ minH: Optional[int] = Field(3, description='Minimum height in grid units.')
+ minW: Optional[int] = Field(3, description='Minimum width in grid units.')
class ScaleEnum(str, Enum):
@@ -1323,6 +1323,31 @@ class BreakpointEnum(str, Enum):
XXL = 'xxl'
+class Axis(StrictSettings):
+ """Configuration for a plot axis."""
+
+ title: Optional[str] = Field(description="""Custom title to show for the axis.""")
+ unit: Optional[str] = Field(
+ description="""Custom unit used for displaying the values."""
+ )
+ quantity: str = Field(
+ description="""
+ Path of the targeted quantity. Note that you can most of the features
+ JMESPath syntax here to further specify a selection of values. This
+ becomes especially useful when dealing with repeated sections or
+ statistical values.
+ """
+ )
+
+
+class Markers(StrictSettings):
+ """Configuration for plot markers."""
+
+ color: Optional[Axis] = Field(
+ description='Configures the information source and display options for the marker colors.'
+ )
+
+
class Widget(StrictSettings):
"""Common configuration for all widgets."""
@@ -1366,7 +1391,7 @@ class WidgetHistogram(Widget):
description="""
Maximum number of histogram bins. Notice that the actual number of bins
may be smaller if there are fewer data items available.
- """
+ """
)
@@ -1386,13 +1411,27 @@ class WidgetScatterPlot(Widget):
type: Literal['scatterplot'] = Field(
description='Set as `scatterplot` to get this widget type.'
)
- x: str = Field(description='X-axis quantity.')
- y: str = Field(description='Y-axis quantity.')
- color: Optional[str] = Field(description='Quantity used for coloring points.')
+ x: Union[Axis, str] = Field(
+ description='Configures the information source and display options for the x-axis.'
+ )
+ y: Union[Axis, str] = Field(
+ description='Configures the information source and display options for the y-axis.'
+ )
+ markers: Optional[Markers] = Field(
+ description='Configures the information source and display options for the markers.'
+ )
+ color: Optional[str] = Field(
+ description="""
+ Quantity used for coloring points. Note that this field is deprecated
+ and `markers` should be used instead.
+ """
+ )
size: int = Field(
1000,
description="""
- Maximum number of data points to fetch. Notice that the actual number may be less.
+ Maximum number of entries to fetch. Notice that the actual number may be
+ more of less, depending on how many entries exist and how many of the
+ requested values each entry contains.
""",
)
autorange: bool = Field(
@@ -1400,6 +1439,21 @@ class WidgetScatterPlot(Widget):
description='Whether to automatically set the range according to the data limits.',
)
+ @root_validator(pre=True)
+ def backwards_compatibility(cls, values):
+ """Ensures backwards compatibility of x, y, and color."""
+ color = values.get('color')
+ if color is not None:
+ values['markers'] = {'color': {'quantity': color}}
+ del values['color']
+ x = values.get('x')
+ if isinstance(x, str):
+ values['x'] = {'quantity': x}
+ y = values.get('y')
+ if isinstance(y, str):
+ values['y'] = {'quantity': y}
+ return values
+
# The 'discriminated union' feature of Pydantic is used here:
# https://docs.pydantic.dev/usage/types/#discriminated-unions-aka-tagged-unions
@@ -2527,9 +2581,17 @@ class UI(StrictSettings):
'type': 'scatterplot',
'autorange': True,
'size': 1000,
- 'color': 'results.properties.optoelectronic.solar_cell.short_circuit_current_density',
- 'y': 'results.properties.optoelectronic.solar_cell.efficiency',
- 'x': 'results.properties.optoelectronic.solar_cell.open_circuit_voltage',
+ 'x': {
+ 'quantity': 'results.properties.optoelectronic.solar_cell.open_circuit_voltage'
+ },
+ 'y': {
+ 'quantity': 'results.properties.optoelectronic.solar_cell.efficiency'
+ },
+ 'markers': {
+ 'color': {
+ 'quantity': 'results.properties.optoelectronic.solar_cell.short_circuit_current_density'
+ }
+ },
'layout': {
'xxl': {
'minH': 3,
@@ -2577,9 +2639,17 @@ class UI(StrictSettings):
'type': 'scatterplot',
'autorange': True,
'size': 1000,
- 'color': 'results.properties.optoelectronic.solar_cell.device_architecture',
- 'y': 'results.properties.optoelectronic.solar_cell.efficiency',
- 'x': 'results.properties.optoelectronic.solar_cell.open_circuit_voltage',
+ 'y': {
+ 'quantity': 'results.properties.optoelectronic.solar_cell.efficiency'
+ },
+ 'x': {
+ 'quantity': 'results.properties.optoelectronic.solar_cell.open_circuit_voltage',
+ },
+ 'markers': {
+ 'color': {
+ 'quantity': 'results.properties.optoelectronic.solar_cell.device_architecture',
+ }
+ },
'layout': {
'xxl': {
'minH': 3,
diff --git a/nomad/metainfo/elasticsearch_extension.py b/nomad/metainfo/elasticsearch_extension.py
index 3c11639ecaa2130e38dde33cda87d16fff93919e..57b43e68f3334176756025faf5e6e87bb9978bc5 100644
--- a/nomad/metainfo/elasticsearch_extension.py
+++ b/nomad/metainfo/elasticsearch_extension.py
@@ -381,6 +381,7 @@ class DocumentType:
section_def: Section,
prefix: str = None,
auto_include_subsections: bool = False,
+ repeats: bool = False,
):
mappings: Dict[str, Any] = {}
@@ -415,6 +416,7 @@ class DocumentType:
reference_mapping = self._create_mapping_recursive(
cast(Section, quantity_def.type.target_section_def),
prefix=qualified_name,
+ repeats=repeats,
)
if len(reference_mapping['properties']) > 0:
mappings[quantity_def.name] = reference_mapping
@@ -429,7 +431,7 @@ class DocumentType:
mapping.update(**elasticsearch_annotation.mapping)
self.indexed_properties.add(quantity_def)
- self._register(elasticsearch_annotation, prefix)
+ self._register(elasticsearch_annotation, prefix, repeats)
for sub_section_def in section_def.all_sub_sections.values():
annotation = sub_section_def.m_get_annotations(Elasticsearch)
@@ -456,6 +458,7 @@ class DocumentType:
sub_section_def.sub_section,
prefix=qualified_name,
auto_include_subsections=continue_with_auto_include_subsections,
+ repeats=repeats or sub_section_def.repeats,
)
nested = annotation is not None and annotation.nested
@@ -512,21 +515,22 @@ class DocumentType:
# creating the dynamic quantities, this is the only way to prevent
# infinite recursion, but it should be made possible in the GUI + search
# API to query arbitrarily deep into the data structure.
- def get_all_quantities(m_def, prefix=None, branch=None):
+ def get_all_quantities(m_def, prefix=None, branch=None, repeats=False):
if branch is None:
branch = set()
for quantity_name, quantity in m_def.all_quantities.items():
quantity_name = f'{prefix}.{quantity_name}' if prefix else quantity_name
- yield quantity, quantity_name
+ yield quantity, quantity_name, repeats
for sub_section_def in m_def.all_sub_sections.values():
if sub_section_def in branch:
continue
new_branch = set(branch)
new_branch.add(sub_section_def)
name = sub_section_def.name
+ repeats = sub_section_def.repeats
full_name = f'{prefix}.{name}' if prefix else name
for item in get_all_quantities(
- sub_section_def.sub_section, full_name, new_branch
+ sub_section_def.sub_section, full_name, new_branch, repeats
):
yield item
@@ -544,7 +548,7 @@ class DocumentType:
section.section_cls, EntryData
):
schema_name = section.qualified_name()
- for quantity_def, path in get_all_quantities(section):
+ for quantity_def, path, repeats in get_all_quantities(section):
annotation = create_dynamic_quantity_annotation(
quantity_def
)
@@ -552,13 +556,15 @@ class DocumentType:
continue
full_name = f'data.{path}{schema_separator}{schema_name}'
search_quantity = SearchQuantity(
- annotation, qualified_name=full_name
+ annotation, qualified_name=full_name, repeats=repeats
)
quantities_dynamic[full_name] = search_quantity
self.quantities.update(quantities_dynamic)
- def _register(self, annotation, prefix):
- search_quantity = SearchQuantity(annotation=annotation, prefix=prefix)
+ def _register(self, annotation, prefix, repeats):
+ search_quantity = SearchQuantity(
+ annotation=annotation, prefix=prefix, repeats=repeats
+ )
name = search_quantity.qualified_name
assert (
@@ -1016,6 +1022,7 @@ class SearchQuantity:
a qualified name that pin points its place in the sub-section hierarchy.
Attributes:
+ annotation: The ES annotation that this search quantity is based on
qualified_field:
The full qualified name of the resulting elasticsearch field in the entry
document type. This will be the quantity name (plus additional
@@ -1026,11 +1033,15 @@ class SearchQuantity:
qualified_name:
Same name as qualified_field. This will be used to address the search
property in our APIs.
- definition: The metainfo quantity definition that this search quantity is based on
+ repeats: Whether this quantity is inside at least one repeatable section
"""
def __init__(
- self, annotation: Elasticsearch, prefix: str = None, qualified_name: str = None
+ self,
+ annotation: Elasticsearch,
+ prefix: str = None,
+ qualified_name: str = None,
+ repeats: bool = False,
):
"""
Args:
@@ -1056,6 +1067,7 @@ class SearchQuantity:
self.qualified_field = qualified_field
self.qualified_name = qualified_field
+ self.repeats = repeats
if annotation.dynamic:
self.qualified_name = qualified_name
diff --git a/tests/data/schemas/nomadschemaexample/schema.py b/tests/data/schemas/nomadschemaexample/schema.py
index 0e93759294e66817482a54c91a16c81dffecfb44..6d93b8d258549b38265c622ede60334f594baa69 100644
--- a/tests/data/schemas/nomadschemaexample/schema.py
+++ b/tests/data/schemas/nomadschemaexample/schema.py
@@ -20,7 +20,18 @@ class MySection(MSection):
name = Quantity(
type=str,
a_eln=ELNAnnotation(component=ELNComponentEnum.StringEditQuantity),
- description='For testing subsection quantity.',
+ description='For testing subsection string quantity.',
+ )
+ count = Quantity(
+ type=int,
+ a_eln=ELNAnnotation(component=ELNComponentEnum.NumberEditQuantity),
+ description='For testing subsection integer quantity.',
+ )
+ frequency = Quantity(
+ type=float,
+ unit='1/s',
+ a_eln=ELNAnnotation(component=ELNComponentEnum.NumberEditQuantity),
+ description='For testing subsection floating point quantity.',
)