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aiidalab · Nov 20, 2022 · 58edb4e · 58edb4e
1 parent 586d04f
commit 58edb4e
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Showing 4 changed files with 11 additions and 11 deletions.
diff --git a/aiidalab_widgets_base/process.py b/aiidalab_widgets_base/process.py
@@ -20,7 +20,7 @@
     get_process_function_report,
     get_workchain_report,
 )
-from aiida.cmdline.utils.query.calculation import CalculationQueryBuilder
+from aiida.tools.query.calculation import CalculationQueryBuilder
 from aiida.common.exceptions import NotExistentAttributeError
 from aiida.engine import Process, ProcessBuilder, submit
 from aiida.orm import (
@@ -463,7 +463,7 @@ def update(self):
         try:
             output_file_path = os.path.join(
                 self.calculation.outputs.remote_folder.get_remote_path(),
-                self.calculation.attributes["output_filename"],
+                self.calculation.base.attributes.get("output_filename"),
             )
         except KeyError:
             self.placeholder = (

diff --git a/aiidalab_widgets_base/structures.py b/aiidalab_widgets_base/structures.py
@@ -57,7 +57,7 @@ class StructureManagerWidget(ipw.VBox):
     structure_node = Instance(Data, allow_none=True, read_only=True)
     node_class = Unicode()
 
-    SUPPORTED_DATA_FORMATS = {"CifData": "cif", "StructureData": "structure"}
+    SUPPORTED_DATA_FORMATS = {"CifData": "core.cif", "StructureData": "core.structure"}
 
     def __init__(
         self,
@@ -273,7 +273,7 @@ def _convert_to_structure_node(self, structure):
             # attach its SMILES code as an extra.
             structure_node = structure_node_type(ase=structure)
             if "smiles" in structure.info:
-                structure_node.set_extra("smiles", structure.info["smiles"])
+                structure_node.base.extras.set("smiles", structure.info["smiles"])
             return structure_node
 
         # If the input_structure trait is set to AiiDA node, check what type
@@ -584,7 +584,7 @@ def preprocess(self):
         queryb.append(
             self.query_structure_type, filters={"extras": {"!has_key": "formula"}}
         )
-        for item in queryb.all():  # iterall() would interfere with set_extra()
+        for item in queryb.all():  # iterall() would interfere with base.extras.set()
             try:
                 formula = get_formula(item[0])
                 item[0].base.extras.set("formula", formula)

diff --git a/aiidalab_widgets_base/viewers.py b/aiidalab_widgets_base/viewers.py
@@ -12,7 +12,7 @@
 import spglib
 import traitlets
 from aiida.cmdline.utils.common import get_workchain_report
-from aiida.cmdline.utils.query import formatting
+from aiida.tools.query import formatting
 from aiida.orm import Node
 from ase import Atoms, neighborlist
 from ase.cell import Cell

diff --git a/notebooks/aiida_datatypes_viewers.ipynb b/notebooks/aiida_datatypes_viewers.ipynb
@@ -32,7 +32,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "Dict = DataFactory('dict')\n",
+    "Dict = DataFactory('core.dict')\n",
     "p = Dict(dict={\n",
     "    'Parameter'   :'super long string '*4,\n",
     "    'parameter 2' :'value 2',\n",
@@ -68,7 +68,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "CifData = DataFactory('cif')\n",
+    "CifData = DataFactory('core.cif')\n",
     "s = CifData(ase=m)\n",
     "vwr = viewer(s.store(), configuration_tabs=['Selection', 'Appearance', 'Cell', 'Download'])\n",
     "display(vwr)"
@@ -87,7 +87,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "StructureData = DataFactory('structure')\n",
+    "StructureData = DataFactory('core.structure')\n",
     "s = StructureData(ase=m)\n",
     "vwr = viewer(s.store())\n",
     "display(vwr)"
@@ -107,7 +107,7 @@
    "outputs": [],
    "source": [
     "import numpy as np\n",
-    "BandsData = DataFactory('array.bands')\n",
+    "BandsData = DataFactory('core.array.bands')\n",
     "bs = BandsData()\n",
     "kpoints = np.array([[0.    , 0.    , 0.    ], # array shape is 12 * 3\n",
     "       [0.1   , 0.    , 0.1   ],\n",
@@ -159,7 +159,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "FolderData = DataFactory('folder')\n",
+    "FolderData = DataFactory('core.folder')\n",
     "fd = FolderData()\n",
     "with io.StringIO('content of test1 filelike') as fobj:\n",
     "    fd.put_object_from_filelike(fobj, path='test1.txt')\n",