Enhanced geometry metrics suppport.

gui/src/components/domains.js

@@ -84,10 +84,13 @@ class DomainProviderBase extends React.Component {
           tooltip: 'Aggregates the number of single configuration calculations (e.g. total energy calculations) as each entry can contain many calculations.',
           renderResultString: count => (<span> with <b>{count.toLocaleString()}</b> single configuration calculation{count === 1 ? '' : 's'}</span>)
         },
-        unique_geometries: {
-          label: 'Unique geometries',
+        // The unique_geometries search aggregates unique geometries based on 10^8 hashes.
+        // This takes to long in elastic search for a reasonable user experience.
+        // Therefore, we only support geometries without uniqueness check
+        geometries: {
+          label: 'Geometries',
           shortLabel: 'Geometries',
-          tooltip: 'Aggregates the number of unique simulated system geometries in all entries.',
+          tooltip: 'Aggregates the number of simulated system geometries in all entries.',
           renderResultString: count => (<span> that simulate <b>{count.toLocaleString()}</b> unique geometrie{count === 1 ? '' : 's'}</span>)
         },
         datasets: {

nomad/app/api/repo.py

@@ -270,6 +270,8 @@ class RepoCalcsResource(Resource):
 
             search_request.totals(metrics_to_use=total_metrics)
             search_request.statistic('authors', 1000)
+        elif len(metrics) > 0:
+            search_request.totals(metrics_to_use=metrics)
 
         try:
             if scroll:

nomad/search.py

@@ -635,7 +635,7 @@ class SearchRequest:
 
     def _response(self, response, with_hits: bool = False) -> Dict[str, Any]:
         """
-        Prepares a response object covering the total number of resutls, hits, statistics,
+        Prepares a response object covering the total number of results, hits, statistics,
         and quantities. Other aspects like pagination and scrolling have to be added
         elsewhere.
         """
@@ -657,7 +657,7 @@ class SearchRequest:
                 agg_name = 'metric:%s' % metric
                 if agg_name in bucket:
                     result[metric] = bucket[agg_name]['value']
-                result.update(code_runs=code_runs)
+            result.update(code_runs=code_runs)
             return result
 
         statistics_results = {

tests/app/test_api.py

@@ -23,6 +23,7 @@ import datetime
 import os.path
 from urllib.parse import urlencode
 import base64
+import itertools
 
 from nomad.app.utils import rfc3339DateTime
 from nomad.app.api.auth import generate_upload_token
@@ -873,9 +874,12 @@ class TestRepo():
         rv = api.get('/repo/?owner=admin')
         assert rv.status_code == 401
 
-    @pytest.mark.parametrize('metrics', metrics_permutations)
-    def test_search_total_metrics(self, api, example_elastic_calcs, no_warn, metrics):
-        rv = api.get('/repo/?%s' % urlencode(dict(metrics=metrics, statistics=True, datasets=True, uploads=True), doseq=True))
+    @pytest.mark.parametrize('metrics, statistics', itertools.product(metrics_permutations, [True, False]))
+    def test_search_total_metrics(self, api, example_elastic_calcs, no_warn, metrics, statistics):
+        query_params = dict(metrics=metrics)
+        if statistics:
+            query_params['statistics'] = True
+        rv = api.get('/repo/?%s' % urlencode(query_params, doseq=True))
         assert rv.status_code == 200, str(rv.data)
         data = json.loads(rv.data)
         total_metrics = data.get('statistics', {}).get('total', {}).get('all', None)