Merge pull request #149 from aiidalab/release/1.0.0b13

Release/1.0.0b13

aiidalab_widgets_base/__init__.py

@@ -18,4 +18,4 @@
 from .structures_multi import MultiStructureUploadWidget
 from .viewers import viewer
 
-__version__ = "1.0.0b12"
+__version__ = "1.0.0b13"

aiidalab_widgets_base/databases.py

@@ -122,6 +122,9 @@ class OptimadeQueryWidget(ipw.VBox):
     :class:`aiidalab_widgets_base.structures.StructureManagerWidget`,
     embedded into applications.
 
+    NOTE: `embedded` for `OptimadeQueryFilterWidget` was introduced in `optimade-client`
+    version 2020.11.5.
+
     :param embedded: Whether or not to show extra database and provider information.
         When set to `True`, the extra information will be hidden, this is useful
         in situations where the widget is used in a Tab or similar, e.g., for the
@@ -141,7 +144,7 @@ def __init__(
             **kwargs,
     ) -> None:
         providers = OptimadeQueryProviderWidget(embedded=embedded)
-        filters = OptimadeQueryFilterWidget()
+        filters = OptimadeQueryFilterWidget(embedded=embedded)
 
         ipw.dlink((providers, 'database'), (filters, 'database'))
 

aiidalab_widgets_base/process.py

@@ -8,15 +8,15 @@
 import pandas as pd
 import ipywidgets as ipw
 from IPython.display import HTML, Javascript, clear_output, display
-from traitlets import Instance, Int, List, Unicode, Union, observe, validate
+from traitlets import Instance, Int, List, Unicode, Union, default, observe, validate
 
 # AiiDA imports.
 from aiida.engine import submit, Process, ProcessBuilder
 from aiida.orm import CalcFunctionNode, CalcJobNode, Node, ProcessNode, WorkChainNode, WorkFunctionNode, load_node
 from aiida.cmdline.utils.common import get_calcjob_report, get_workchain_report, get_process_function_report
 from aiida.cmdline.utils.ascii_vis import format_call_graph
 from aiida.cmdline.utils.query.calculation import CalculationQueryBuilder
-from aiida.common.exceptions import MultipleObjectsError, NotExistent
+from aiida.common.exceptions import MultipleObjectsError, NotExistent, NotExistentAttributeError
 
 # Local imports.
 from .viewers import viewer
@@ -410,15 +410,21 @@ def update(self):
         if self.calculation is None:
             return
 
-        output_file_path = None
-        if 'remote_folder' in self.calculation.outputs:
+        try:
             output_file_path = os.path.join(self.calculation.outputs.remote_folder.get_remote_path(),
                                             self.calculation.attributes['output_filename'])
-        if output_file_path and os.path.exists(output_file_path):
-            with open(output_file_path) as fobj:
-                difference = fobj.readlines()[len(self.output):-1]  # Only adding the difference
-                self.output += difference
-                self.value += ''.join(difference)
+        except KeyError:
+            self.placeholder = "The `output_filename` attribute is not set for " \
+            f"{self.calculation.process_class}. Nothing to show."
+        except NotExistentAttributeError:
+            self.placeholder = "The object `remote_folder` was not found among the process outputs. " \
+            "Nothing to show."
+        else:
+            if os.path.exists(output_file_path):
+                with open(output_file_path) as fobj:
+                    difference = fobj.readlines()[len(self.output):-1]  # Only adding the difference
+                    self.output += difference
+                    self.value += ''.join(difference)
 
         # Auto scroll down. Doesn't work in detached mode.
         # Also a hack as it is applied to all the textareas
@@ -572,6 +578,10 @@ def _validate_outgoing_node(self, provided):
                 return None
         return None
 
+    @default('process_label')
+    def _default_process_label(self):
+        return None
+
     @validate('process_label')
     def _validate_process_label(self, provided):
         if provided['value']:

metadata.json

@@ -4,5 +4,20 @@
     "authors": "AiiDA Team",
     "version": "1.0.0a5",
     "logo": "miscellaneous/logos/aiidalab.png",
-    "state": "stable"
+    "state": "stable",
+    "requires": {
+      "~=1.0b": [
+            "aiida-core>=1.0.0,<2.0.0",
+            "ase",
+            "bokeh",
+            "fileupload",
+            "ipywidgets",
+            "more_itertools",
+            "nglview",
+            "numpy",
+            "optimade-client",
+            "pandas",
+            "scikit-learn"
+        ]
+    }
 }

setup.json

@@ -1,5 +1,5 @@
 {
-    "version": "1.0.0b12",
+    "version": "1.0.0b13",
     "name": "aiidalab-widgets-base",
     "author_email": "aiidalab@materialscloud.org",
     "url": "https://github.com/aiidalab/aiidalab-widgets-base",
@@ -19,6 +19,7 @@
         "more_itertools",
         "nglview",
         "numpy",
+        "optimade-client",
         "pandas",
         "scikit-learn"
     ],