Release/1.0.0rc4 (#240)

aiidalab_widgets_base/__init__.py

@@ -79,4 +79,4 @@
     "viewer",
 ]
 
-__version__ = "1.0.0rc3"
+__version__ = "1.0.0rc4"

aiidalab_widgets_base/codes.py

@@ -69,7 +69,9 @@ def __init__(
             setup_code_params[key] = value
 
         # For later: use base_url here, when it will be implemented in the appmode.
-        url_string = f"<a href={path_to_root}aiidalab-widgets-base/setup_code.ipynb?"
+        url_string = (
+            f"<a href={path_to_root}aiidalab-widgets-base/notebooks/setup_code.ipynb?"
+        )
         url_string += "&".join(
             [f"{k}={v}".replace(" ", "%20") for k, v in setup_code_params.items()]
         )
@@ -101,7 +103,7 @@ 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 +125,7 @@ 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 +134,7 @@ 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 +256,7 @@ 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 +266,15 @@ 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)
@@ -851,7 +851,7 @@ def __init__(self, description="Select computer:", path_to_root="../", **kwargs)
         self.observe(self.refresh, names="allow_select_disabled")
 
         self._setup_another = ipw.HTML(
-            value=f"""<a href={path_to_root}aiidalab-widgets-base/setup_computer.ipynb target="_blank">
+            value=f"""<a href={path_to_root}aiidalab-widgets-base/notebooks/setup_computer.ipynb target="_blank">
             Setup new computer</a>"""
         )
 
@@ -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."""

aiidalab_widgets_base/elns.py

@@ -55,7 +55,7 @@ def __init__(self, path_to_root="../", **kwargs):
         eln = connect_to_eln(**kwargs)
 
         if eln is None:
-            url = f"{path_to_root}aiidalab-widgets-base/eln_configure.ipynb"
+            url = f"{path_to_root}aiidalab-widgets-base/notebooks/eln_configure.ipynb"
             error_message.value = f"""Warning! The access to ELN {kwargs['eln_instance']} is not configured. Please follow <a href="{url}" target="_blank">the link</a> to configure it."""
             return
 
@@ -99,7 +99,7 @@ def __init__(self, path_to_root="../", **kwargs):
         else:
             self.modify_settings.disabled = True
             send_button.disabled = True
-            self.message.value = f"""Warning! The access to an ELN is not configured. Please follow <a href="{self.path_to_root}/aiidalab-widgets-base/eln_configure.ipynb" target="_blank">the link</a> to configure it."""
+            self.message.value = f"""Warning! The access to an ELN is not configured. Please follow <a href="{self.path_to_root}/aiidalab-widgets-base/notebooks/eln_configure.ipynb" target="_blank">the link</a> to configure it."""
 
         super().__init__(children=children, **kwargs)
 
@@ -137,15 +137,15 @@ def send_to_eln(self, _=None):
                 f"\u2705 The data were successfully sent to {self.eln.eln_instance}."
             )
         else:
-            self.message.value = f"""\u274C Something isn't right! We were not able to send the data to the "<strong>{self.eln.eln_instance}</strong>" ELN instance. Please follow <a href="{self.path_to_root}/aiidalab-widgets-base/eln_configure.ipynb" target="_blank">the link</a> to update the ELN's configuration."""
+            self.message.value = f"""\u274C Something isn't right! We were not able to send the data to the "<strong>{self.eln.eln_instance}</strong>" ELN instance. Please follow <a href="{self.path_to_root}/aiidalab-widgets-base/notebooks/eln_configure.ipynb" target="_blank">the link</a> to update the ELN's configuration."""
 
     def handle_output(self, _=None):
         with self._output:
             clear_output()
             if self.modify_settings.value:
                 display(
                     ipw.HTML(
-                        f"""Currently used ELN is: "<strong>{self.eln.eln_instance}</strong>". To change it, please follow <a href="{self.path_to_root}/aiidalab-widgets-base/eln_configure.ipynb" target="_blank">the link</a>."""
+                        f"""Currently used ELN is: "<strong>{self.eln.eln_instance}</strong>". To change it, please follow <a href="{self.path_to_root}/aiidalab-widgets-base/notebooks/eln_configure.ipynb" target="_blank">the link</a>."""
                     )
                 )
                 display(self.eln.sample_config_editor())

aiidalab_widgets_base/process.py

@@ -163,11 +163,11 @@ def on_btn_submit_press(self, _=None):
 
             if self.append_output:
                 self.submit_out.value += f"""Submitted process {self.process}. Click
-                <a href={self.path_to_root}aiidalab-widgets-base/process.ipynb?id={self.process.pk}
+                <a href={self.path_to_root}aiidalab-widgets-base/notebooks/process.ipynb?id={self.process.pk}
                 target="_blank">here</a> to follow.<br>"""
             else:
                 self.submit_out.value = f"""Submitted process {self.process}. Click
-                <a href={self.path_to_root}aiidalab-widgets-base/process.ipynb?id={self.process.pk}
+                <a href={self.path_to_root}aiidalab-widgets-base/notebooks/process.ipynb?id={self.process.pk}
                 target="_blank">here</a> to follow."""
 
             for func in self._run_after_submitted:
@@ -378,7 +378,7 @@ def calc_info(self, node):
             raise TypeError("Unknown type: {}".format(type(node)))
 
         process_state = node.process_state.value.capitalize()
-        pk = """<a#space#href={0}aiidalab-widgets-base/process.ipynb?id={1}#space#target="_blank">{1}</a>""".format(
+        pk = """<a#space#href={0}aiidalab-widgets-base/notebooks/process.ipynb?id={1}#space#target="_blank">{1}</a>""".format(
             self.path_to_root, node.pk
         )
 
@@ -659,7 +659,7 @@ def update(self, _=None):
 
         # Add HTML links.
         dataf["PK"] = dataf["PK"].apply(
-            lambda x: """<a href={0}aiidalab-widgets-base/process.ipynb?id={1} target="_blank">{1}</a>""".format(
+            lambda x: """<a href={0}aiidalab-widgets-base/notebooks/process.ipynb?id={1} target="_blank">{1}</a>""".format(
                 self.path_to_root, x
             )
         )

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

eln_import.ipynb

@@ -0,0 +1 @@
+notebooks/eln_import.ipynb

start.py

@@ -4,22 +4,15 @@
 TEMPLATE = """
 <table>
 <tr>
-  <th style="text-align:center">Basic data objects.</th>
-  <th style="width:70px" rowspan=2></th>
   <th style="text-align:center">Codes and computers.</th>
   <th style="width:70px" rowspan=2></th>
   <th style="text-align:center">Processes.</th>
   <th style="width:70px" rowspan=2></th>
   <th style="text-align:center">Electronic Lab Notebook.</th>
 <tr>
-  <td valign="top"><ul>
-    <li><a href="{appbase}/notebooks/structures.ipynb" target="_blank">Dealing with one structure</a></li>
-    <li><a href="{appbase}/notebooks/aiida_datatypes_viewers.ipynb" target="_blank">AiiDA datatypes viewers</a></li>
-  </ul></td>
   <td valign="top"><ul>
     <li><a href="{appbase}/notebooks/setup_computer.ipynb" target="_blank">Setup computer</a></li>
     <li><a href="{appbase}/notebooks/setup_code.ipynb" target="_blank">Setup code</a></li>
-    <li><a href="{appbase}/notebooks/codes_computers.ipynb" target="_blank">Dealing with codes and computers</a></li>
   </ul></td>
   <td valign="top"><ul>
     <li><a href="{appbase}/notebooks/process_list.ipynb" target="_blank">Process list</a></li>