Reimplemented phonopy fairdi integration.

phonopy @ be07b559

-Subproject commit a2f03d731496565e065c6f56769bc9135c0fe17f
+Subproject commit be07b5592a2da940ee31ddf02bdf63f7d556a084

examples/statistics.py

@@ -48,7 +48,7 @@ mscale.register_scale(PowerScale)
 nomad_url = 'http://repository.nomad-coe.eu/uploads/api'
 host = urlparse(nomad_url).netloc.split(':')[0]
 http_client = RequestsClient()
-http_client.set_basic_auth(host, 'admin', '******')
+http_client.set_basic_auth(host, 'admin', 'password')
 client = SwaggerClient.from_url('%s/swagger.json' % nomad_url, http_client=http_client)
 
 

nomad/cli/client/local.py

@@ -160,9 +160,12 @@ def local(calc_id, show_backend=False, show_metadata=False, **kwargs):
             print(
                 'Data being saved to .volumes/fs/tmp/repro_'
                 '%s if not already there' % local.upload_id)
+        print('######## B')
         backend = local.parse()
+        print('######## C')
         # Run suite of nomalizers on parsed backend.
         local.normalize_all(parser_backend=backend)
+        print('######## A')
         if show_backend:
             backend.write_json(sys.stdout, pretty=True)
         if show_metadata:

ops/scripts/misc.http

@@ -75,9 +75,9 @@ Content-Type: application/json
     "size": 0,
     "query": {
         "bool": {
-            "must_not": {
-                "exists": {
-                    "field": "upload_time"
+            "must": {
+                "match": {
+                    "upload_id": "IPSqilPPRTyxsD28n4XVsg"
                 }
             }
         }
@@ -85,7 +85,7 @@ Content-Type: application/json
     "aggs": {
         "upload_id": {
             "terms": {
-                "field": "upload_id"
+                "field": "system"
             }
         }
     }

tests/test_parsing.py

@@ -51,7 +51,7 @@ parser_examples = [
     # ('parsers/dl-poly', 'tests/data/parsers/dl-poly/OUTPUT'), # timeout on Matid System Classification
     ('parsers/lib-atoms', 'tests/data/parsers/lib-atoms/gp.xml'),
     ('parsers/octopus', 'tests/data/parsers/octopus/stdout.txt'),
-    ('parsers/phonopy', 'tests/data/parsers/phonopy/control.in'),
+    ('parsers/phonopy', 'tests/data/parsers/phonopy/phonopy-FHI-aims-displacement-01/control.in'),
     ('parsers/gpaw', 'tests/data/parsers/gpaw/Fe2.gpw'),
     ('parsers/gpaw2', 'tests/data/parsers/gpaw2/H2_lcao.gpw2'),
     ('parsers/atk', 'tests/data/parsers/atk/Si2.nc'),