Added controller test

example/test.ipynb

@@ -0,0 +1,147 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The aiida extension is already loaded. To reload it, use:\n",
+      "  %reload_ext aiida\n"
+     ]
+    }
+   ],
+   "source": [
+    "from aiida_aimall.controllers import G16FragController\n",
+    "%load_ext aiida\n",
+    "%aiida\n",
+    "\n",
+    "con = G16FragController(\n",
+    "    parent_group_label = \"foo\",\n",
+    "    group_label = \"fa\",\n",
+    "    code_label = \"foo\",\n",
+    "    max_concurrent = 1,\n",
+    "    g16_opt_params={}\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida.orm import Group"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "g= Group(label = \"fi\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "True"
+      ]
+     },
+     "execution_count": 11,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "g.is_stored"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "<Group: 'fi' [type core], of user [email protected]>"
+      ]
+     },
+     "execution_count": 10,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "g.store()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "f = Group(label=\"fi\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "False"
+      ]
+     },
+     "execution_count": 13,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "g."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "aiida3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.5"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

tests/controllers/test_g16fragcontroller.py

@@ -0,0 +1,50 @@
+"""Tests for aiida_aimall.controllers"""
+import pytest
+from aiida.common.exceptions import NotExistent
+from aiida.orm import Group, Str
+
+# pylint:disable=no-name-in-module
+from aiida_aimall.controllers import G16FragController
+
+# pylint:disable=no-name-in-module
+from aiida_aimall.workchains import G16OptWorkchain  # pylint:disable=no-name-in-module
+
+
+def test_unstored_parentgrouplabel_returns_error():
+    """Test that error returns when groups are not defined"""
+    with pytest.raises(NotExistent) as excinfo:
+        G16FragController(
+            parent_group_label="inp_frag",
+            group_label="opt_workchain",
+            max_concurrent=1,
+            code_label="test.aimall.aimqb",
+            g16_opt_params={},
+        )
+    assert str(excinfo.value) == "No result was found"
+
+
+def test_g16frag_controller():
+    """Test that error returns when groups are not defined"""
+    gr = Group(label="opt_workchain")
+    gr.store()
+    gr = Group(label="inp_frag")
+    gr.store()
+    # with pytest.raises(NotExistent) as excinfo:
+    con = G16FragController(
+        parent_group_label="inp_frag",
+        group_label="opt_workchain",
+        max_concurrent=1,
+        code_label="test.aimall.aimqb",
+        g16_opt_params={},
+    )
+    assert con.get_extra_unique_keys() == ("smiles",)
+    struct = Str("C 0.0 0.0 0.0\nH -0.5,0.0,0.0\nC 0.5 0.0 0.0\n H 1.0, 0.0,0.0")
+    struct.base.extras.set("smiles", "CtC")
+    struct.store()
+    ins, wfs = con.get_inputs_and_processclass_from_extras(extras_values="CtC")
+    assert isinstance(ins, dict)
+    assert "frag_label" in ins
+    assert "fragment_dict" in ins
+    assert "g16_code" in ins
+    assert "g16_opt_params" in ins
+    assert isinstance(wfs, G16OptWorkchain)