Fixed to QCMS data.

gui/src/components/domains.js

@@ -282,10 +282,23 @@ export const domains = ({
         label: 'Formula'
       },
       'qcms.chemical': {
-        label: 'Chemical name'
+        label: 'Material name'
+      },
+      'qcms.quantum_computer_system': {
+        label: 'System'
+      },
+      'qcms.quantum_computing_libraries': {
+        label: 'Libraries'
+      },
+      'qcms.computation_datetime': {
+        label: 'Compute date',
+        supportsSort: true,
+        render: entry => new Date(entry.qcms.computation_datetime).toLocaleDateString()
       }
     },
-    defaultSearchResultColumns: ['formula', 'qcms.chemical'],
+    defaultSearchResultColumns: [
+      'formula', 'qcms.chemical', 'qcms.quantum_computer_system', 'qcms.quantum_computing_libraries',
+      'qcms.computation_datetime'],
     /**
      * A component to render the domain specific quantities in the metadata card of
      * the entry view. Needs to work with props: data (the entry data from the API),

gui/src/components/entry/ArchiveEntryView.js

@@ -99,11 +99,13 @@ class ArchiveEntryView extends React.Component {
 
     if (doesNotExist) {
       return (
-        <Typography className={classes.error}>
-          No archive exists for this entry. Either the archive was not generated due
-          to parsing or other processing errors (check the log tab), or the entry it
-          self does not exist.
-        </Typography>
+        <EntryPageContent>
+          <Typography className={classes.error}>
+            No archive exists for this entry. Either the archive was not generated due
+            to parsing or other processing errors (check the log tab), or the entry it
+            self does not exist.
+          </Typography>
+        </EntryPageContent>
       )
     }
 

gui/src/components/entry/ArchiveLogView.js

@@ -121,10 +121,12 @@ class ArchiveLogView extends React.Component {
 
     if (doesNotExist) {
       return (
-        <Typography>
-          No archive log does exist for this entry. Most likely the entry itself does not
-          exist.
-        </Typography>
+        <EntryPageContent>
+          <Typography>
+            No archive log does exist for this entry. Most likely the entry itself does not
+            exist.
+          </Typography>
+        </EntryPageContent>
       )
     }
 

gui/src/components/qcms/QCMSEntryOverview.js

-import React from 'react'
+import React, { useState } from 'react'
 import PropTypes from 'prop-types'
 import Quantity from '../Quantity'
 import { Typography } from '@material-ui/core'
+import { apiBase } from '../../config'
 
 export default function QCMSEntryOverview(props) {
+  const [previewBroken, setPreviewBroken] = useState(false)
+
   if (!props.data) {
     return <Typography color="error">No metadata available</Typography>
   }
+
+  const {data} = props
+  const dirname = data.mainfile.substring(0, data.mainfile.lastIndexOf('/'))
+  const relative_preview_url = `${apiBase}/raw/${data.upload_id}/${dirname}/circuit.png`
+
   return (
     <Quantity column>
       <Quantity row>
         <Quantity quantity="formula" label="formula" noWrap {...props} />
         <Quantity quantity="qcms.chemical" label="chemical name" noWrap {...props} />
       </Quantity>
+      <Quantity row>
+        <Quantity quantity="qcms.quantum_computer_system" label="system" noWrap {...props} />
+        <Quantity quantity="qcms.quantum_computing_libraries" label="libraries" noWrap {...props} />
+      </Quantity>
+      <Quantity label="compute time">
+        <Typography noWrap>{new Date(data.qcms.computation_datetime).toLocaleDateString()}</Typography>
+      </Quantity>
+      {!previewBroken &&
+        <Quantity label="circuit" {...props}>
+          <img alt="circuit" style={{maxWidth: '100%', height: 'auto'}} src={relative_preview_url} onError={() => setPreviewBroken(true)}></img>
+        </Quantity>}
     </Quantity>
   )
 }

nomad/cli/parse.py

@@ -44,9 +44,11 @@ def parse(
     entry_archive = datamodel.EntryArchive()
     metadata = entry_archive.m_create(datamodel.EntryMetadata)
     try:
+        cwd = os.getcwd()
         mainfile_path = os.path.abspath(mainfile_path)
         os.chdir(os.path.abspath(os.path.dirname(mainfile_path)))
         parser.parse(mainfile_path, entry_archive, logger=logger)
+        os.chdir(cwd)
     except Exception as e:
         logger.error('parsing was not successful', exc_info=e)
 

nomad/datamodel/metainfo/general_qcms.py

@@ -12,11 +12,17 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-from nomad.metainfo import MSection, Quantity, Package
+from nomad.metainfo import MSection, Quantity, Package, Datetime, SubSection
 
 m_package = Package()
 
 
+class QuantumCircuit(MSection):
+    processors = Quantity(type=str, shape=['0..*'])
+    number_of_registers = Quantity(type=int)
+    simulated = Quantity(type=bool)
+
+
 class QuantumCMS(MSection):
     '''
     The root section for all (meta)data that belongs to a single calculation.
@@ -33,5 +39,15 @@ class QuantumCMS(MSection):
         type=str, shape=['1..*'],
         description=''' Labels for the atoms/elements that comprise the simulated material ''')
 
+    transformation = Quantity(type=str)
+    quantum_computer_system = Quantity(type=str)
+    quantum_computing_libraries = Quantity(type=str, shape=['0..*'])
+    computation_datetime = Quantity(type=Datetime)
+
+    number_of_shots = Quantity(type=int)
+    quantum_volume = Quantity(type=int)
+
+    section_quantum_circuit = SubSection(sub_section=QuantumCircuit)
+
 
 m_package.__init_metainfo__()

nomad/datamodel/qcms.py

@@ -17,7 +17,7 @@ Quantum computational materials science metadata
 '''
 
 from nomad import config
-from nomad.metainfo import Quantity, MSection, Section
+from nomad.metainfo import Quantity, MSection, Section, Datetime
 from nomad.metainfo.search_extension import Search
 
 
@@ -26,6 +26,9 @@ class QCMSMetadata(MSection):
 
     # sample quantities
     chemical = Quantity(type=str, default='not processed', a_search=Search())
+    quantum_computer_system = Quantity(type=str, a_search=Search())
+    quantum_computing_libraries = Quantity(type=str, shape=['0..*'], a_search=Search())
+    computation_datetime = Quantity(type=Datetime, a_search=Search())
 
     # TODO move
     quantities = Quantity(type=str, shape=['0..*'], default=[], a_search=Search())
@@ -53,6 +56,11 @@ class QCMSMetadata(MSection):
         if not self.chemical:
             self.chemical = config.services.unavailable_value
 
+        self.quantum_computer_system = root_section.quantum_computer_system
+        if root_section.quantum_computing_libraries is not None:
+            self.quantum_computing_libraries = root_section.quantum_computing_libraries
+        self.computation_datetime = root_section.computation_datetime
+
         quantities = set()
 
         quantities.add(root_section.m_def.name)