Fixed client documentation.

examples/archive/client.py

@@ -9,33 +9,22 @@ from nomad.metainfo import units
 query = ArchiveQuery(
     # url='http://nomad-lab.eu/prod/rae/beta/api',
     query={
-        '$and': [
-            {'dft.code_name': 'VASP'},
-            {'$gte': {'n_atoms': 3}},
-            {'$lte': {'dft.workflow.section_relaxation.final_energy_difference': 1e-24}}
-        ]
+        'dft.code_name': 'VASP'
     },
     required={
-        'section_workflow': {
-            'section_relaxation': {
-                'final_calculation_ref': {
-                    'energy_total': '*',
-                    'single_configuration_calculation_to_system_ref': {
-                        'chemical_composition_reduced': '*'
-                    }
-                }
-            }
+        'section_run': {
+            'section_single_configuration_calculation': '*',
+            'section_system': '*'
         }
     },
-    parallel=10,
-    per_page=1000,
-    max=10000)
+    per_page=10,
+    max=100)
+
+print(query)
 
 for i, result in enumerate(query):
     if i < 10:
-        calc = result.section_workflow.section_relaxation.final_calculation_ref
+        calc = result.section_run[0].section_single_configuration_calculation[-1]
         energy = calc.energy_total
         formula = calc.single_configuration_calculation_to_system_ref.chemical_composition_reduced
         print('%s: energy %s' % (formula, energy.to(units.hartree)))
-
-print(query)

examples/archive/client_workflows.py

+'''
+A simple example that uses the NOMAD client library to access the archive.
+'''
+
+from nomad.client import ArchiveQuery
+from nomad.metainfo import units
+
+
+query = ArchiveQuery(
+    query={
+        '$and': [
+            {'dft.code_name': 'VASP'},
+            {'$gte': {'n_atoms': 3}},
+            {'$lte': {'dft.workflow.section_geometry_optimization.final_energy_difference': 1e-24}}
+        ]
+    },
+    required={
+        'section_workflow': {
+            'calculation_result_ref': {
+                'energy_total': '*',
+                'single_configuration_calculation_to_system_ref': {
+                    'chemical_composition_reduced': '*'
+                }
+            }
+        }
+    },
+    parallel=10,
+    per_page=10,
+    max=100)
+
+for i, result in enumerate(query):
+    if i < 10:
+        calc = result.section_workflow.calculation_result_ref
+        energy = calc.energy_total
+        formula = calc.single_configuration_calculation_to_system_ref.chemical_composition_reduced
+        print('%s: energy %s' % (formula, energy.to(units.hartree)))
+
+print(query)

nomad/app/api/archive.py

@@ -300,13 +300,19 @@ class ArchiveQueryResource(Resource):
                     per_page=per_page, page=page, order_by='upload_id')
 
         except KeyError as e:
-            abort(400, str(e))
+            abort(400, 'The query part contained an unknown quantity or section: %s' % str(e))
+
+        try:
+            required_with_references = compute_required_with_referenced(required)
+        except KeyError as e:
+            abort(
+                400,
+                message='The required part contained an unknown quantity or section: %s' % str(e))
 
         data = []
         calcs = results['results']
         upload_files = None
         current_upload_id = None
-        required_with_references = compute_required_with_referenced(required)
         archive_is_complete = False
         if required_with_references is not None:
             archive_is_complete = True

nomad/client.py

@@ -35,7 +35,7 @@ source distribution
 First example
 _____________
 
-.. literalinclude:: ../examples/client.py
+.. literalinclude:: ../examples/archive/client.py
     :language: python
 
 This script should yield a result like this: