Release/1.0.0rc1 (#223)

aiidalab_widgets_base/__init__.py

@@ -11,8 +11,9 @@
     ComputerDatabaseWidget,
     OptimadeQueryWidget,
 )
+from .elns import ElnConfigureWidget, ElnExportWidget, ElnImportWidget
 from .export import ExportButtonWidget
-from .nodes import NodesTreeWidget
+from .nodes import NodesTreeWidget, OpenAiidaNodeInAppWidget
 from .process import (
     ProcessCallStackWidget,
     ProcessFollowerWidget,
@@ -47,9 +48,13 @@
     "CodeDropdown",
     "ComputerDatabaseWidget",
     "ComputerDropdown",
+    "ElnConfigureWidget",
+    "ElnExportWidget",
+    "ElnImportWidget",
     "ExportButtonWidget",
     "MultiStructureUploadWidget",
     "NodesTreeWidget",
+    "OpenAiidaNodeInAppWidget",
     "OptimadeQueryWidget",
     "ProcessCallStackWidget",
     "ProcessFollowerWidget",
@@ -74,4 +79,4 @@
     "viewer",
 ]
 
-__version__ = "1.0.0b19"
+__version__ = "1.0.0rc1"

aiidalab_widgets_base/elns.py

@@ -0,0 +1,285 @@
+import json
+from pathlib import Path
+
+import ipywidgets as ipw
+import requests_cache
+import traitlets
+from aiida.orm import Node, QueryBuilder
+from aiidalab_eln import get_eln_connector
+from IPython.display import clear_output, display
+
+ELN_CONFIG = Path.home() / ".aiidalab" / "aiidalab-eln-config.json"
+ELN_CONFIG.parent.mkdir(
+    parents=True, exist_ok=True
+)  # making sure that the folder exists.
+
+
+def connect_to_eln(eln_instance=None, **kwargs):
+    try:
+        with open(ELN_CONFIG, "r") as file:
+            config = json.load(file)
+    except (FileNotFoundError, json.JSONDecodeError, KeyError):
+        return None
+
+    if not eln_instance:
+        eln_instance = config.pop("default", None)
+
+    if eln_instance:
+        if eln_instance in config:
+            eln_config = config[eln_instance]
+            eln_type = eln_config.pop("eln_type", None)
+        else:
+            eln_type = None
+        if not eln_type:
+            return None
+        eln = get_eln_connector(eln_type)(
+            eln_instance=eln_instance, **eln_config, **kwargs
+        )
+        eln.connect()
+        return eln
+
+    return None
+
+
+class ElnImportWidget(ipw.VBox):
+    node = traitlets.Instance(Node, allow_none=True)
+
+    def __init__(self, path_to_root="../", **kwargs):
+        # Used to output additional settings.
+        self._output = ipw.Output()
+
+        # Communicate to the user if something isn't right.
+        error_message = ipw.HTML()
+        super().__init__(children=[error_message], **kwargs)
+
+        eln = connect_to_eln(**kwargs)
+
+        if eln is None:
+            url = f"{path_to_root}aiidalab-widgets-base/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
+
+        traitlets.dlink((eln, "node"), (self, "node"))
+        with requests_cache.disabled():
+            # Since the cache is enabled in AiiDAlab, we disable it here to get correct results.
+            eln.import_data()
+
+
+class ElnExportWidget(ipw.VBox):
+    node = traitlets.Instance(Node, allow_none=True)
+
+    def __init__(self, path_to_root="../", **kwargs):
+
+        self.path_to_root = path_to_root
+
+        # Send to ELN button.
+        send_button = ipw.Button(description="Send to ELN")
+        send_button.on_click(self.send_to_eln)
+
+        # Use non-default destination.
+        self.modify_settings = ipw.Checkbox(
+            description="Update destination.", indent=False
+        )
+        self.modify_settings.observe(self.handle_output, "value")
+
+        # Used to output additional settings.
+        self._output = ipw.Output()
+
+        # Communicate to the user if something isn't right.
+        self.message = ipw.HTML()
+
+        children = [
+            ipw.HBox([send_button, self.modify_settings]),
+            self._output,
+            self.message,
+        ]
+        self.eln = connect_to_eln()
+        if self.eln:
+            traitlets.dlink((self, "node"), (self.eln, "node"))
+        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."""
+
+        super().__init__(children=children, **kwargs)
+
+    @traitlets.observe("node")
+    def _observe_node(self, _=None):
+        if self.node is None or self.eln is None:
+            return
+
+        if "eln" in self.node.extras:
+            info = self.node.extras["eln"]
+        else:
+            try:
+                q = QueryBuilder().append(
+                    Node,
+                    filters={"extras": {"has_key": "eln"}},
+                    tag="source_node",
+                    project="extras.eln",
+                )
+                q.append(
+                    Node, filters={"uuid": self.node.uuid}, with_ancestors="source_node"
+                )
+                info = q.all(flat=True)[0]
+            except IndexError:
+                info = {}
+
+        self.eln.set_sample_config(**info)
+
+    def send_to_eln(self, _=None):
+        if self.eln and self.eln.is_connected:
+            self.message.value = f"\u29D7 Sending data to {self.eln.eln_instance}..."
+            with requests_cache.disabled():
+                # Since the cache is enabled in AiiDAlab, we disable it here to get correct results.
+                self.eln.export_data()
+            self.message.value = (
+                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."""
+
+    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>."""
+                    )
+                )
+                display(self.eln.sample_config_editor())
+
+
+class ElnConfigureWidget(ipw.VBox):
+    def __init__(self, **kwargs):
+        self._output = ipw.Output()
+        self.eln = None
+
+        self.eln_instance = ipw.Dropdown(
+            description="ELN:",
+            options=("Set up new ELN", {}),
+            style={"description_width": "initial"},
+        )
+        self.update_list_of_elns()
+        self.eln_instance.observe(self.display_eln_config, names=["value", "options"])
+
+        self.eln_types = ipw.Dropdown(
+            description="ELN type:",
+            options=["cheminfo", "openbis"],
+            value="cheminfo",
+            style={"description_width": "initial"},
+        )
+        self.eln_types.observe(self.display_eln_config, names=["value", "options"])
+
+        # Buttons.
+
+        # Make current ELN the default.
+        default_button = ipw.Button(description="Set as default", button_style="info")
+        default_button.on_click(self.set_current_eln_as_default)
+
+        # Save current ELN configuration.
+        save_config = ipw.Button(
+            description="Save configuration", button_style="success"
+        )
+        save_config.on_click(self.save_eln_configuration)
+
+        # Erase current ELN from the configuration.
+        erase_config = ipw.Button(
+            description="Erase configuration", button_style="danger"
+        )
+        erase_config.on_click(self.erase_current_eln_from_configuration)
+
+        # Check if connection to the current ELN can be established.
+        check_connection = ipw.Button(
+            description="Check connection", button_style="warning"
+        )
+        check_connection.on_click(self.check_connection)
+
+        self.my_output = ipw.HTML()
+
+        self.display_eln_config()
+
+        super().__init__(
+            children=[
+                self.eln_instance,
+                self.eln_types,
+                self._output,
+                ipw.HBox([default_button, save_config, erase_config, check_connection]),
+                self.my_output,
+            ],
+            **kwargs,
+        )
+
+    def write_to_config(self, config):
+        with open(ELN_CONFIG, "w") as file:
+            json.dump(config, file, indent=4)
+
+    def get_config(self):
+        try:
+            with open(ELN_CONFIG, "r") as file:
+                return json.load(file)
+        except (FileNotFoundError, json.JSONDecodeError, KeyError):
+            return {}
+
+    def update_list_of_elns(self):
+        config = self.get_config()
+        default_eln = config.pop("default", None)
+        if (
+            default_eln not in config
+        ):  # Erase the default ELN if it is not present in the config
+            self.write_to_config(config)
+            default_eln = None
+
+        self.eln_instance.options = [("Setup new ELN", {})] + [
+            (k, v) for k, v in config.items()
+        ]
+        if default_eln:
+            self.eln_instance.label = default_eln
+
+    def set_current_eln_as_default(self, _=None):
+        self.update_eln_configuration("default", self.eln_instance.label)
+
+    def update_eln_configuration(self, eln_instance, eln_config):
+        config = self.get_config()
+        config[eln_instance] = eln_config
+        self.write_to_config(config)
+
+    def erase_current_eln_from_configuration(self, _=None):
+        config = self.get_config()
+        config.pop(self.eln_instance.label, None)
+        self.write_to_config(config)
+        self.update_list_of_elns()
+
+    def check_connection(self, _=None):
+        if self.eln:
+            err_message = self.eln.connect()
+            if self.eln.is_connected:
+                self.my_output.value = "\u2705 Connected."
+                return
+        self.my_output.value = f"\u274C Not connected. {err_message}"
+
+    def display_eln_config(self, value=None):
+        """Display ELN configuration specific to the selected type of ELN."""
+        eln_class = get_eln_connector(self.eln_types.value)
+        self.eln = eln_class(
+            eln_instance=self.eln_instance.label if self.eln_instance.value else "",
+            **self.eln_instance.value,
+        )
+
+        if self.eln_instance.value:
+            self.eln_types.value = self.eln.eln_type
+            self.eln_types.disabled = True
+        else:
+            self.eln_types.disabled = False
+
+        with self._output:
+            clear_output()
+            display(self.eln)
+
+    def save_eln_configuration(self, _=None):
+        config = self.eln.get_config()
+        eln_instance = config.pop("eln_instance")
+        if eln_instance:
+            self.update_eln_configuration(eln_instance, config)
+            self.update_list_of_elns()