Merge tag 'v0.8.9' into v1.0.0

Dockerfile

@@ -79,7 +79,7 @@ RUN \
     find /usr/local/lib/python3.7/site-packages/ -name '*.so' -print -exec sh -c 'file "{}" | grep -q "not stripped" && strip -s "{}"' \;
 
 # Built the GUI in the gui build image
-FROM node:latest as gui_build
+FROM node:14.8 as gui_build
 RUN mkdir -p /app
 WORKDIR /app
 ENV PATH /app/node_modules/.bin:$PATH

gui/src/components/Histogram.js

@@ -62,7 +62,7 @@ export default function Histogram({
 }) {
   onClick = onClick || (() => null)
   data = data || []
-  numberOfValues = numberOfValues || data.length
+  numberOfValues = (numberOfValues && Math.min(data.length, numberOfValues)) || data.length
   getValueLabel = getValueLabel || (value => value.name)
   title = title || 'Histogram'
 
@@ -80,16 +80,16 @@ export default function Histogram({
 
   useEffect(() => {
     // TODO add proper treatment of not processed on server side and processing
-    console.log('###', data)
-    if (data[data.length - 1] && data[data.length - 1].key === 'not processed') {
-      if (data[data.length -2].key === 'unavailable') {
-        data[data.length - 2].value = data[data.length - 1].value
-        data = data.slice(0, data.length - 1)
-        numberOfValues -= 1
-      }
-    }
-
-    for (let i = data.length; i < numberOfValues; i++) {
+    let numberOfValuesToRender = numberOfValues
+    // if (data[data.length - 1] && data[data.length - 1].key === 'not processed') {
+    //   if (data[data.length - 2].key === 'unavailable') {
+    //     data[data.length - 2].value += data[data.length - 1].value
+    //     data.pop()
+    //     numberOfValuesToRender -= 1
+    //   }
+    // }
+
+    for (let i = data.length; i < numberOfValuesToRender; i++) {
       data.push({key: `empty${i}`, name: '', value: 0})
     }
 

gui/src/components/domains.js

@@ -206,8 +206,7 @@ export const domains = ({
         supportsSort: true
       },
       'ems.chemical': {
-        label: 'Chemical',
-        supportsSort: true
+        label: 'Material name'
       },
       'ems.method': {
         label: 'Method',

gui/src/components/ems/EMSEntryOverview.js

@@ -45,7 +45,7 @@ export default class EMSEntryOverview extends React.Component {
 
     return (
       <Quantity column>
-        <Quantity quantity="ems.experiment_summary" label="summary" {...this.props} />
+        {data.ems.experiment_summary && <Quantity quantity="ems.experiment_summary" label="summary" {...this.props} />}
         {this.state.previewBroken
           ? data.ems.entry_repository_url && <Quantity label="preview" {...this.props}>
             <Typography noWrap>
@@ -64,13 +64,13 @@ export default class EMSEntryOverview extends React.Component {
                 : ''}
             </Quantity>
             <Quantity quantity="ems.method" label="experimental method" noWrap {...this.props} />
-            <Quantity quantity="ems.experiment_location" label="experiment location" noWrap {...this.props} />
+            {data.ems.experiment_location && <Quantity quantity="ems.experiment_location" label="experiment location" noWrap {...this.props} />}
             <Quantity label="experiment or experiment publish date" {...this.props}>
               <Typography noWrap>{
                 (ems && ems.origin_time && new Date(ems.origin_time).toLocaleDateString()) || 'unavailable'
               }</Typography>
             </Quantity>
-            <Quantity label="data" {...this.props}>
+            <Quantity label="data source" {...this.props}>
               <Typography noWrap>
                 <Link target="external" href={ems.entry_repository_url}>{ems.repository_url}</Link>
               </Typography>

gui/src/components/entry/EntryQuery.js

 import React from 'react'
 import PropTypes from 'prop-types'
-import { withStyles, Typography } from '@material-ui/core'
+import { withStyles, Typography, Link } from '@material-ui/core'
 import { compose } from 'recompose'
 import { withApi, DoesNotExist } from '../api'
 import { withRouter } from 'react-router'
@@ -22,7 +22,8 @@ class EntryQuery extends React.Component {
   }
 
   static defaultState = {
-    doesNotExist: false
+    doesNotExist: false,
+    queryParams: null
   }
 
   state = {...EntryQuery.defaultState}
@@ -43,7 +44,7 @@ class EntryQuery extends React.Component {
       }
     }).catch(error => {
       if (error.name === 'DoesNotExist') {
-        this.setState({doesNotExist: true})
+        this.setState({doesNotExist: true, queryParams: queryParams})
       } else {
         this.props.raiseError(error)
       }
@@ -63,12 +64,19 @@ class EntryQuery extends React.Component {
 
   render() {
     const { classes, api } = this.props
-    const { doesNotExist } = this.state
+    const { doesNotExist, queryParams } = this.state
 
     let message = 'loading ...'
 
     if (doesNotExist) {
-      if (api.isLoggedIn) {
+      console.log(queryParams)
+      if (queryParams && queryParams['external_id'] && queryParams['external_id'].startsWith('mp-')) {
+        message = <React.Fragment>
+          This particular calculation <Link href={`https://materialsproject.org/tasks/${queryParams['external_id']}#`}>
+            {queryParams['external_id']}
+          </Link> has not yet been provided to NOMAD by the Materials Project.
+        </React.Fragment>
+      } else if (api.isLoggedIn) {
         message = `
             This URL points to an entry that either does not exist, or that you are not
             authorized to see.`

gui/src/config.js

@@ -75,8 +75,8 @@ export const formatQuantity = (x) => {
 }
 
 export function normalizeDisplayValue(value) {
-  if (value === 'not processed') {
-    return 'unavailable'
-  }
+  // if (value === 'not processed') {
+  //   return 'unavailable'
+  // }
   return value
 }

nomad/datamodel/dft.py

@@ -143,7 +143,9 @@ class DFTMetadata(MSection):
     xc_functional = Quantity(
         type=str, default='not processed',
         description='The libXC based xc functional classification used in the simulation.',
-        a_search=Search(statistic_values=list(xc_treatments.values()) + ['unavailable', 'not processed']))
+        a_search=Search(
+            statistic_values=list(xc_treatments.values()) + ['unavailable', 'not processed'],
+            statistic_size=100))
 
     xc_functional_names = Quantity(
         type=str, default=[], shape=['*'],

nomad/metainfo/search_extension.py

@@ -190,5 +190,6 @@ class Search(Elastic):
     def statistic_values(self, values):
         self._statistic_values = values
         if self._statistic_values is not None:
-            self.statistic_size = len(self._statistic_values)
+            if self.statistic_fixed_size is None:
+                self.statistic_size = len(self._statistic_values)
             self.statistic_fixed_size = len(self._statistic_values)