diff --git a/gui/src/components/search/FilterContext.js b/gui/src/components/search/FilterContext.js
index 19292898403ac30310695d15842dade4d2bf757d..b1db610d7bfb4923f9942832cec0cf72d087c802 100644
--- a/gui/src/components/search/FilterContext.js
+++ b/gui/src/components/search/FilterContext.js
@@ -47,6 +47,7 @@ export const quantityAbbreviations = new Map()
export const quantityFullnames = new Map()
export const quantityMaterialNames = {}
export const quantityEntryNames = {}
+export const quantityPostfixes = {}
export const labelMaterial = 'Material'
export const labelElements = 'Elements / Formula'
export const labelSymmetry = 'Symmetry'
@@ -80,7 +81,7 @@ export const labelIDs = 'IDs'
* @param {string} agg Possible aggregation associated with the quantity. If
* provided, the initial aggregation value will be prefetched for this quantity.
*/
-function registerQuantity(name, group, agg) {
+function registerQuantity(name, group, agg, postfix = 'any') {
// Store the available quantities, their grouping, and the initial aggregation
// types.
quantities.add(name)
@@ -112,13 +113,16 @@ function registerQuantity(name, group, agg) {
}
quantityMaterialNames[name] = materialName
quantityEntryNames[materialName] = name
+
+ // Store the default query postfixes (any/all) for each quantity
+ quantityPostfixes[name] = postfix
}
registerQuantity('results.material.structural_type', labelMaterial, 'terms')
registerQuantity('results.material.functional_type', labelMaterial, 'terms')
registerQuantity('results.material.compound_type', labelMaterial, 'terms')
registerQuantity('results.material.material_name', labelMaterial)
-registerQuantity('results.material.elements', labelElements, 'terms')
+registerQuantity('results.material.elements', labelElements, 'terms', 'all')
registerQuantity('results.material.elements_exclusive', labelElements, 'terms')
registerQuantity('results.material.chemical_formula_hill', labelElements)
registerQuantity('results.material.chemical_formula_anonymous', labelElements)
@@ -136,10 +140,12 @@ registerQuantity('results.method.simulation.program_name', labelMethod, 'terms')
registerQuantity('results.method.simulation.program_version', labelMethod)
registerQuantity('results.method.simulation.dft.basis_set_type', labelDFT, 'terms')
registerQuantity('results.method.simulation.dft.core_electron_treatment', labelDFT, 'terms')
+registerQuantity('results.method.simulation.dft.xc_functional_type', labelDFT, 'terms')
registerQuantity('results.method.simulation.dft.relativity_method', labelDFT, 'terms')
+registerQuantity('results.method.simulation.gw.gw_type', labelGW, 'terms')
registerQuantity('results.properties.electronic.band_structure_electronic.channel_info.band_gap', labelElectronic, 'min_max')
registerQuantity('results.properties.electronic.band_structure_electronic.channel_info.band_gap_type', labelElectronic, 'terms')
-registerQuantity('results.properties.available_properties', labelElectronic, 'terms')
+registerQuantity('results.properties.available_properties', labelElectronic, 'terms', 'all')
registerQuantity('external_db', labelAuthor, 'terms')
registerQuantity('authors.name', labelAuthor)
registerQuantity('upload_time', labelAuthor, 'min_max')
@@ -195,7 +201,7 @@ export const SearchContext = React.memo(({
}
}
}
- aggRequest = cleanAggRequest(aggRequest, resource)
+ aggRequest = toAPIAgg(aggRequest, resource)
const search = {
owner: 'visible',
query: {},
@@ -205,7 +211,7 @@ export const SearchContext = React.memo(({
api.query(resource, search, false)
.then(data => {
- data = cleanAggResponse(data, resource)
+ data = toGUIAgg(data, resource)
setInitialAggs(data)
})
}, [api, setInitialAggs, resource])
@@ -579,7 +585,7 @@ export function useAgg(quantity, type, restrict = false, update = true, delay =
if (restrict && query && quantity in query) {
queryCleaned[quantity] = undefined
}
- queryCleaned = cleanQuery(queryCleaned, exclusive, resource)
+ queryCleaned = toAPIQuery(queryCleaned, exclusive, resource)
let aggRequest = {
[quantity]: {
[type]: {
@@ -589,7 +595,7 @@ export function useAgg(quantity, type, restrict = false, update = true, delay =
}
}
- aggRequest = cleanAggRequest(aggRequest, resource)
+ aggRequest = toAPIAgg(aggRequest, resource)
const search = {
owner: query.owner || 'visible',
query: queryCleaned,
@@ -600,7 +606,7 @@ export function useAgg(quantity, type, restrict = false, update = true, delay =
api.query(resource, search, false)
.then(data => {
- data = cleanAggResponse(data, resource)
+ data = toGUIAgg(data, resource)
data = getAggData(data, quantity, type)
firstLoad.current = false
setResults(data)
@@ -665,7 +671,7 @@ export function useScrollResults(pageSize, orderBy, order, exclusive, delay = 50
// one with the data.
const apiCall = useCallback((query, pageSize, orderBy, order, exclusive) => {
pageAfterValue.current = undefined
- const cleanedQuery = cleanQuery(query, exclusive, resource)
+ const cleanedQuery = toAPIQuery(query, exclusive, resource)
const search = {
owner: query.owner || 'visible',
query: cleanedQuery,
@@ -746,9 +752,7 @@ export function useScrollResults(pageSize, orderBy, order, exclusive, delay = 50
}
/**
- * Converts all sets to arrays and convert all Quantities into their SI unit
- * values. Also remaps quantity names depending whether materials or entries are
- * requested.
+ * Converts the contents a query into a format that is suitable for the API.
*
* Should only be called when making the final API call, as during the
* construction of the query it is much more convenient to store filters within
@@ -760,12 +764,10 @@ export function useScrollResults(pageSize, orderBy, order, exclusive, delay = 50
* @returns {object} A copy of the object with certain items cleaned into a
* format that is supported by the API.
*/
-export function cleanQuery(query, exclusive, resource) {
+export function toAPIQuery(query, exclusive, resource) {
let newQuery = {}
for (let [k, v] of Object.entries(query)) {
let newValue
- let postfix
-
// Some quantities are not included in the query, e.g. the owner.
if (k === 'owner') {
// If a regular elements query is made, we add the ':all'-prefix.
@@ -774,7 +776,6 @@ export function cleanQuery(query, exclusive, resource) {
if (v.size === 0) {
continue
}
- postfix = 'all'
newValue = setToArray(v)
// If an exlusive elements query is made, we sort the elements and
// concatenate them into a single string. This value we can then use to
@@ -786,29 +787,19 @@ export function cleanQuery(query, exclusive, resource) {
}
newValue = setToArray(v).sort().join(' ')
} else {
- if (v instanceof Set) {
- newValue = setToArray(v)
- if (newValue.length === 0) {
- newValue = undefined
- } else {
- newValue = newValue.map((item) => item instanceof Quantity ? item.toSI() : item)
+ if (isPlainObject(v)) {
+ newValue = {}
+ if (!isNil(v.lte)) {
+ newValue.lte = toAPIQueryValue(v.lte)
}
- postfix = 'any'
- } else if (v instanceof Quantity) {
- newValue = v.toSI()
- } else if (isArray(v)) {
- if (v.length === 0) {
- newValue = undefined
- } else {
- newValue = v.map((item) => item instanceof Quantity ? item.toSI() : item)
+ if (!isNil(v.gte)) {
+ newValue.gte = toAPIQueryValue(v.gte)
}
- postfix = 'any'
- } else if (isPlainObject(v)) {
- newValue = cleanQuery(v, exclusive, resource)
} else {
- newValue = v
+ newValue = toAPIQueryValue(v)
}
}
+ const postfix = isArray(newValue) ? quantityPostfixes[k] : undefined
k = resource === 'materials' ? quantityMaterialNames[k] : k
k = postfix ? `${k}:${postfix}` : k
newQuery[k] = newValue
@@ -817,13 +808,43 @@ export function cleanQuery(query, exclusive, resource) {
return newQuery
}
+/**
+ * Cleans a filter value into a form that is supported by the API. This includes:
+ * - Sets are transformed into Arrays
+ * - Quantities are converted to SI values.
+ *
+ * @returns {any} The filter value in a format that is suitable for the API.
+ */
+function toAPIQueryValue(value) {
+ let newValue
+ if (value instanceof Set) {
+ newValue = setToArray(value)
+ if (newValue.length === 0) {
+ newValue = undefined
+ } else {
+ newValue = newValue.map((item) => item instanceof Quantity ? item.toSI() : item)
+ }
+ } else if (value instanceof Quantity) {
+ newValue = value.toSI()
+ } else if (isArray(value)) {
+ if (value.length === 0) {
+ newValue = undefined
+ } else {
+ newValue = value.map((item) => item instanceof Quantity ? item.toSI() : item)
+ }
+ } else {
+ newValue = value
+ }
+ return newValue
+}
+
/**
* Cleans the aggregation request into a format that is usable by the API.
*
* @returns {object} A copy of the object with the correct quantity names used
* by the API.
*/
-function cleanAggRequest(aggs, resource) {
+function toAPIAgg(aggs, resource) {
if (resource === 'materials') {
let newAggs = {}
for (let [label, agg] of Object.entries(aggs)) {
@@ -844,7 +865,7 @@ function cleanAggRequest(aggs, resource) {
* @returns {object} A copy of the object with the correct quantity names used
* by the GUI.
*/
-function cleanAggResponse(response, resource) {
+function toGUIAgg(response, resource) {
if (resource === 'materials') {
const newAggs = {}
for (let [label, agg] of Object.entries(response.aggregations)) {
diff --git a/gui/src/components/search/menus/FilterSubMenuSimulation.js b/gui/src/components/search/menus/FilterSubMenuSimulation.js
new file mode 100644
index 0000000000000000000000000000000000000000..394fd28a42508ffb2f45fea251cc30266fda3590
--- /dev/null
+++ b/gui/src/components/search/menus/FilterSubMenuSimulation.js
@@ -0,0 +1,52 @@
+/*
+ * 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, { useContext } from 'react'
+import PropTypes from 'prop-types'
+import { Grid } from '@material-ui/core'
+import { FilterSubMenu, filterMenuContext } from './FilterMenu'
+import InputSelect from '../input/InputSelect'
+import InputText from '../input/InputText'
+
+const FilterSubMenuDFT = React.memo(({
+ value,
+ ...rest
+}) => {
+ const {selected} = useContext(filterMenuContext)
+ const visible = value === selected
+
+ return <FilterSubMenu value={value} {...rest}>
+ <Grid container spacing={2}>
+ <Grid item xs={12}>
+ <InputSelect
+ quantity="results.method.simulation.program_name"
+ visible={visible}
+ />
+ </Grid>
+ <Grid item xs={12}>
+ <InputText
+ quantity="results.method.simulation.program_version"
+ />
+ </Grid>
+ </Grid>
+ </FilterSubMenu>
+})
+FilterSubMenuDFT.propTypes = {
+ value: PropTypes.string
+}
+
+export default FilterSubMenuDFT
diff --git a/nomad/datamodel/datamodel.py b/nomad/datamodel/datamodel.py
index 27d4a9dee3cc251e4951fd65c687486627cdede9..b4e09ea714f454bdd1fd58431cfd4d08ba49b91e 100644
--- a/nomad/datamodel/datamodel.py
+++ b/nomad/datamodel/datamodel.py
@@ -555,7 +555,7 @@ class EntryMetadata(metainfo.MSection):
description='The full name of the authors for exact searches',
metric='cardinality',
many_or='append', search_field='authors.name.keyword'),
- a_elasticsearch=Elasticsearch())
+ a_elasticsearch=Elasticsearch(material_entry_type))
shared_with = metainfo.Quantity(
type=user_reference, shape=['0..*'], default=[], categories=[MongoMetadata, EditableUserMetadata],