Remove leftover load profile

.github/workflows/ci.yml

@@ -5,6 +5,7 @@ name: continuous-integration
 
 on: [push, pull_request]
 
+
 # https://docs.github.com/en/actions/using-jobs/using-concurrency
 concurrency:
     # only cancel in-progress jobs or runs for the current workflow - matches against branch & tags

aiidalab_widgets_base/__init__.py

@@ -1,7 +1,47 @@
 """Reusable widgets for AiiDAlab applications."""
+from aiida.manage import get_profile
+
+_WARNING_TEMPLATE = """
+<div style="background-color: #f7f7f7; border: 2px solid #e0e0e0; padding: 20px; border-radius: 5px;">
+    <p style="font-size: 16px; font-weight: bold; color: #ff5733;">Warning:</p>
+    <p style="font-size: 14px;">The default profile '<span style="font-style: italic;">{profile}</span>' was loaded automatically. This behavior will be removed in the <span style="font-style: italic;">{version}</span>. Please load the profile manually before loading modules from aiidalab-widgets-base by adding the following code at the beginning cell of the notebook:</p>
+    <pre style="background-color: #f0f0f0; padding: 10px; border: 1px solid #ccc; font-family: 'Courier New', monospace;">
 from aiida import load_profile
+load_profile();</pre>
+</div>
+"""
+
+
+# We only detect profile and throw a warning if it is on the notebook
+# It is not necessary to do this in the unit tests
+def is_running_in_jupyter():
+    try:
+        from IPython import get_ipython
+
+        if get_ipython() is not None:
+            return True
+        else:
+            return False
+    except NameError:
+        return False
+
+
+# load the default profile if no profile is loaded, and raise a deprecation warning
+# this is a temporary solution to avoid breaking existing notebooks
+# this will be removed in the next major release
+if is_running_in_jupyter() and get_profile() is None:
+    # if no profile is loaded, load the default profile and raise a deprecation warning
+    from aiida import load_profile
+    from IPython.display import HTML, display
+
+    load_profile()
+
+    profile = get_profile()
+    assert profile is not None, "Failed to load the default profile"
 
-load_profile()
+    # raise a deprecation warning
+    warning = HTML(_WARNING_TEMPLATE.format(profile=profile.name, version="v3.0.0"))
+    display(warning)
 
 from .computational_resources import (
     ComputationalResourcesWidget,

notebooks/aiida_datatypes_viewers.ipynb

@@ -229,7 +229,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3",
+   "display_name": "Python 3 (ipykernel)",
    "language": "python",
    "name": "python3"
   },
@@ -243,7 +243,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.4"
+   "version": "3.9.13"
   }
  },
  "nbformat": 4,

notebooks/computational_resources.ipynb

@@ -13,6 +13,18 @@
     "}"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "864bd498",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,

notebooks/eln_configure.ipynb

@@ -23,6 +23,18 @@
     "}"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "cc68ce6f",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -60,7 +72,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.9.13"
   }
  },
  "nbformat": 4,

notebooks/eln_import.ipynb

@@ -23,6 +23,18 @@
     "}"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "ea069627",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -117,7 +129,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.9.13"
   }
  },
  "nbformat": 4,

notebooks/process.ipynb

@@ -20,6 +20,17 @@
     "}"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -99,7 +110,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "base",
+   "display_name": "Python 3 (ipykernel)",
    "language": "python",
    "name": "python3"
   },

notebooks/process_list.ipynb

@@ -20,6 +20,17 @@
     "}"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -125,7 +136,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.8.10"
+   "version": "3.9.13"
   }
  },
  "nbformat": 4,

notebooks/structures.ipynb

@@ -20,6 +20,17 @@
     "}"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,

notebooks/wizard_apps.ipynb

@@ -10,6 +10,18 @@
     "Example illustrating apps that involve multiple stages"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "b5256919",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -329,7 +341,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.9.13"
   }
  },
  "nbformat": 4,

tests/test_bug_report.py

@@ -2,19 +2,17 @@
 import json
 import zlib
 
+from aiidalab_widgets_base import bug_report
+
 
 def test_fingerprint_parser():
     """Test get_environment_fingerprint function and parse it out."""
-    from aiidalab_widgets_base.bug_report import (
-        get_environment_fingerprint,
-        parse_environment_fingerprint,
-    )
 
     encoding = "utf-8"
-    fingerprint = get_environment_fingerprint(encoding)
+    fingerprint = bug_report.get_environment_fingerprint(encoding)
 
     # Parse the fingerprint.
-    data = parse_environment_fingerprint(fingerprint)
+    data = bug_report.parse_environment_fingerprint(fingerprint)
 
     # To test, manually generate the fingerprint and compare it to the output of the parser.
     json_data = json.dumps(data, separators=(",", ":"))

tests/test_computational_resources.py

@@ -1,12 +1,15 @@
 import pytest
+from aiida import orm
+
+from aiidalab_widgets_base import computational_resources
 
 
 @pytest.mark.usefixtures("aiida_profile_clean")
 def test_computaional_resources_widget(aiida_local_code_bash):
     """Test the ComputationalResourcesWidget."""
-    import aiidalab_widgets_base as awb
-
-    widget = awb.ComputationalResourcesWidget(default_calc_job_plugin="bash")
+    widget = computational_resources.ComputationalResourcesWidget(
+        default_calc_job_plugin="bash"
+    )
 
     # Get the list of currently installed codes.
     codes_dict = widget._get_codes()
@@ -16,9 +19,7 @@ def test_computaional_resources_widget(aiida_local_code_bash):
 @pytest.mark.usefixtures("aiida_profile_clean")
 def test_ssh_computer_setup_widget():
     """Test the SshComputerSetup."""
-    from aiidalab_widgets_base.computational_resources import SshComputerSetup
-
-    widget = SshComputerSetup()
+    widget = computational_resources.SshComputerSetup()
 
     ssh_config = {
         "hostname": "daint.cscs.ch",
@@ -63,11 +64,7 @@ def test_ssh_computer_setup_widget():
 @pytest.mark.usefixtures("aiida_profile_clean")
 def test_aiida_computer_setup_widget():
     """Test the AiidaComputerSetup."""
-    from aiida import orm
-
-    from aiidalab_widgets_base.computational_resources import AiidaComputerSetup
-
-    widget = AiidaComputerSetup()
+    widget = computational_resources.AiidaComputerSetup()
 
     # At the beginning, the computer_name should be an empty string.
     assert widget.label.value == ""
@@ -118,11 +115,7 @@ def test_aiida_computer_setup_widget():
 @pytest.mark.usefixtures("aiida_profile_clean")
 def test_aiida_code_setup(aiida_localhost):
     """Test the AiidaCodeSetup."""
-    from aiida import orm
-
-    from aiidalab_widgets_base.computational_resources import AiidaCodeSetup
-
-    widget = AiidaCodeSetup()
+    widget = computational_resources.AiidaCodeSetup()
 
     # At the beginning, the code_name should be an empty string.
     assert widget.label.value == ""
@@ -164,9 +157,7 @@ def test_aiida_code_setup(aiida_localhost):
 @pytest.mark.usefixtures("aiida_profile_clean")
 def test_computer_dropdown_widget(aiida_localhost):
     """Test the ComputerDropdownWidget."""
-    import aiidalab_widgets_base as awb
-
-    widget = awb.ComputerDropdownWidget()
+    widget = computational_resources.ComputerDropdownWidget()
 
     assert "localhost" in widget.computers