fix: issues encountered while running notebooks (#236)

* Switch from computer.name to computer.label
* Remove obsolete multi-structure notebook

aiidalab_widgets_base/codes.py

@@ -101,7 +101,7 @@ def _get_codes(self):
 
     @staticmethod
     def _full_code_label(code):
-        return f"{code.label}@{code.computer.name}"
+        return f"{code.label}@{code.computer.label}"
 
     def refresh(self, _=None):
         """Refresh available codes.
@@ -123,7 +123,7 @@ def refresh(self, _=None):
 
     @validate("selected_code")
     def _validate_selected_code(self, change):
-        """If code is provided, set it as it is. If code's name is provided,
+        """If code is provided, set it as it is. If code's label is provided,
         select the code and set it."""
         code = change["value"]
         self.output.value = ""
@@ -132,7 +132,7 @@ def _validate_selected_code(self, change):
         if code is None:
             return None
 
-        # Check code by name.
+        # Check code by label.
         if isinstance(code, str):
             if code in self.codes:
                 return self.codes[code]
@@ -254,7 +254,7 @@ def _setup_code(self, _=None):
                 print("You did not specify absolute path to the executable")
                 return
             if self.exists():
-                print(f"Code {self.label}@{self.computer.name} already exists")
+                print(f"Code {self.label}@{self.computer.label} already exists")
                 return
             code = Code(remote_computer_exec=(self.computer, self.remote_abs_path))
             code.label = self.label
@@ -264,15 +264,15 @@ def _setup_code(self, _=None):
             code.set_append_text(self.append_text)
             code.store()
             code.reveal()
-            full_string = f"{self.label}@{self.computer.name}"
+            full_string = f"{self.label}@{self.computer.label}"
             print(check_output(["verdi", "code", "show", full_string]).decode("utf-8"))
 
     def exists(self):
         """Returns True if the code exists, returns False otherwise."""
         from aiida.common import MultipleObjectsError, NotExistent
 
         try:
-            Code.get_from_string(f"{self.label}@{self.computer.name}")
+            Code.get_from_string(f"{self.label}@{self.computer.label}")
             return True
         except MultipleObjectsError:
             return True

aiidalab_widgets_base/computers.py

@@ -750,7 +750,7 @@ def _configure_computer(self):
         from aiida.orm import AuthInfo
 
         authinfo = AuthInfo(
-            computer=Computer.objects.get(name=self.label), user=aiidauser
+            computer=Computer.objects.get(label=self.label), user=aiidauser
         )
         authinfo.set_auth_params(authparams)
         authinfo.store()
@@ -764,15 +764,15 @@ def _on_setup_computer(self, _=None):
                 print("Please specify the computer name (for AiiDA)")
                 return
             try:
-                computer = Computer.objects.get(name=self.label)
+                computer = Computer.objects.get(label=self.label)
                 print(f"A computer called {self.label} already exists.")
                 return
             except NotExistent:
                 pass
 
             print(f"Creating new computer with name '{self.label}'")
             computer = Computer(
-                name=self.label, hostname=self.hostname, description=self.description
+                label=self.label, hostname=self.hostname, description=self.description
             )
             computer.set_transport_type(self.transport)
             computer.set_scheduler_type(self.scheduler)
@@ -869,7 +869,7 @@ def _get_computers(self):
         user = User.objects.get_default()
 
         return {
-            c[0].name: c[0]
+            c[0].label: c[0]
             for c in QueryBuilder().append(Computer).all()
             if c[0].is_user_configured(user)
             and (self.allow_select_disabled or c[0].is_user_enabled(user))
@@ -890,7 +890,7 @@ def refresh(self, _=None):
 
     @validate("selected_computer")
     def _validate_selected_computer(self, change):
-        """Select computer either by name or by class instance."""
+        """Select computer either by label or by class instance."""
         computer = change["value"]
         self.output.value = ""
         if not computer:
@@ -902,7 +902,7 @@ def _validate_selected_computer(self, change):
             was found in your AiiDA database."""
 
         if isinstance(computer, Computer):
-            if computer.name in self.computers:
+            if computer.label in self.computers:
                 return computer
             self.output.value = f"""The computer instance '<span style="color:red">{computer}</span>'
             supplied was not found in your AiiDA database."""

docs/source/widget-list/.gitignore

@@ -0,0 +1 @@
+notebooks

docs/source/widget-list/index.rst

@@ -18,7 +18,6 @@ See also the `corresponding git repository <https://github.com/aiidalab/aiidalab
     notebooks/process
     notebooks/process_list
     notebooks/structures
-    notebooks/structures_multi
     notebooks/wizard_apps
     notebooks/eln_configure
     notebooks/eln_import