Remove leftover load profile (#481)

The `load_profile()` in `__init__.py` to load the profile in module scope was introduced by PR #12. It is not needed anymore since the computer and code widgets are updated and can update the dropdown dynamically.

More problematically that this makes the profile loaded in the unit tests and overrides the test profile which makes it has to put the module load inside every test. There is also the problem that if the user want to test the widgets in a newly create python environment that doesn't have an AiiDA profile setup impossible.

In this commit, we detect if the profile is loaded by the notebook, if not, we load it for the user and raising a deprecated warning. This makes it possible to keep backward compatibility thus not breaking the app that doesn't load profile manually.

.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