Merge pull request #64 from aiidalab/release_1.0.0b3

aiidalab_widgets_base/__init__.py

@@ -16,4 +16,4 @@
 from .structures_multi import MultiStructureUploadWidget  # noqa
 from .viewers import viewer  # noqa
 
-__version__ = "1.0.0b2"
+__version__ = "1.0.0b3"

aiidalab_widgets_base/databases.py

@@ -1,16 +1,17 @@
 """Widgets that allow to query online databases."""
 import ipywidgets as ipw
+from traitlets import Instance, default
+from ase import Atoms
 
 from aiida.tools.dbimporters.plugins.cod import CodDbImporter
 
 
 class CodQueryWidget(ipw.VBox):
     '''Query structures in Crystallography Open Database (COD)
     Useful class members:
-    :ivar has_structure: link to a method to be overloaded. It is called evey time when `self.drop_structure`
-    widget has changed its name
-    :vartype has_structure: function
-    '''
+    :ivar structure(Atoms): trait that contains the selected structure, None if structure is not selected.'''
+
+    structure = Instance(Atoms, allow_none=True)
 
     def __init__(self, **kwargs):
         description = ipw.HTML("""<h3>Get crystal structures from
@@ -47,8 +48,6 @@ def __init__(self, **kwargs):
                                            style=style,
                                            layout=layout)
         self.link = ipw.HTML("Link to the web-page will appear here")
-        self.structure_ase = None
-
         self.btn_query.on_click(self._on_click_query)
         self.drop_structure.observe(self._on_select_structure, names=['value'])
 
@@ -101,14 +100,12 @@ def _on_select_structure(self, change):
         """When a structure was selected."""
         selected = change['new']
         if selected['status'] is False:
-            self.structure_ase = None
+            self.structure = None
             return
-        self.structure_ase = selected['cif'].get_ase()
-        formula = self.structure_ase.get_chemical_formula()
+        self.structure = selected['cif'].get_ase()
         struct_url = selected['url'].split('.cif')[0] + '.html'
         self.link.value = '<a href="{}" target="_blank">COD entry {}</a>'.format(struct_url, selected['id'])
-        if self.on_structure_selection is not None:
-            self.on_structure_selection(structure_ase=self.structure_ase, name=formula)
 
-    def on_structure_selection(self, structure_ase, name):
-        pass
+    @default('structure')
+    def _default_structure(self):  # pylint: disable=no-self-use
+        return None

aiidalab_widgets_base/process.py

@@ -1,15 +1,17 @@
 """Widgets to work with processes."""
 
 import os
-from ipywidgets import Textarea, VBox
+from ipywidgets import Button, HTML, IntProgress, Layout, Textarea, VBox
+
+# AiiDA imports
+from aiida.engine import submit
+from aiida.orm import CalcJobNode, ProcessNode, WorkChainNode
 
 
 def get_running_calcs(process):
     """Takes a process and returns a list of running calculations. The running calculations
     can be either the process itself or its running children."""
 
-    from aiida.orm import CalcJobNode, ProcessNode, WorkChainNode
-
     # If a process is a running calculation - returning it
     if issubclass(type(process), CalcJobNode) and not process.is_sealed:
         return [process]
@@ -28,19 +30,20 @@ def get_running_calcs(process):
 class SubmitButtonWidget(VBox):
     """Submit button class that creates submit button jupyter widget."""
 
-    def __init__(self, process, widgets_values):
+    def __init__(self, process, input_dictionary_function, description="Submit"):
         """Submit Button
         :process: work chain to run
         :param_funtion: the function that generates input parameters dictionary
         """
-        from ipywidgets import Button, Output
 
         self.process = None
         self._process_class = process
-        self.widgets_values = widgets_values
-        self.btn_submit = Button(description="Submit", disabled=False)
+        self._run_after_submitted = []
+
+        self.input_dictionary_function = input_dictionary_function
+        self.btn_submit = Button(description=description, disabled=False)
         self.btn_submit.on_click(self.on_btn_submit_press)
-        self.submit_out = Output()
+        self.submit_out = HTML('')
         children = [
             self.btn_submit,
             self.submit_out,
@@ -50,30 +53,33 @@ def __init__(self, process, widgets_values):
     def on_click(self, function):
         self.btn_submit.on_click(function)
 
-    def on_btn_submit_press(self, _):
+    def on_btn_submit_press(self, _=None):
         """When submit button is pressed."""
-        from IPython.display import clear_output
-        from aiida.engine import submit
-
-        with self.submit_out:
-            clear_output()
+        self.submit_out.value = ''
+        input_dict = self.input_dictionary_function()
+        if input_dict is None:
+            self.submit_out.value = "SubmitButtonWidget: did not recieve input dictionary."
+        else:
             self.btn_submit.disabled = True
-            input_dict = self.widgets_values()
             self.process = submit(self._process_class, **input_dict)
-            print("Submitted process {}".format(self.process))
-            return
+            self.submit_out.value = "Submitted process {}".format(self.process)
+            for func in self._run_after_submitted:
+                func(self.process)
+
+    def on_submitted(self, function):
+        """Run functions after a process has been submitted sucesfully."""
+        self._run_after_submitted.append(function)
 
 
 class ProcessFollowerWidget(VBox):
     """A Widget that follows a process until finished."""
 
     def __init__(self, process, followers=None, update_interval=0.1, **kwargs):
         """Initiate all the followers."""
-        from aiida.orm import ProcessNode
-
         if not isinstance(process, ProcessNode):
             raise TypeError("Expecting an object of type {}, got {}".format(ProcessNode, type(process)))
         self.process = process
+        self._run_after_completed = []
         self.update_interval = update_interval
         self.followers = []
         if followers is not None:
@@ -102,13 +108,18 @@ def follow(self, detach=False):
             update_state.start()
         else:
             self._follow()
+            for func in self._run_after_completed:
+                func(self.process)
+
+    def on_completed(self, function):
+        """Run functions after a process has been completed."""
+        self._run_after_completed.append(function)
 
 
 class ProgressBarWidget(VBox):
     """A bar showing the proggress of a process."""
 
     def __init__(self, process, **kwargs):
-        from ipywidgets import HTML, IntProgress, Layout
 
         self.process = process
         self.correspondance = {