aiidateam · edan-bainglass · Sep 30, 2025 · Sep 30, 2025 · Sep 30, 2025 · Sep 30, 2025
diff --git a/afm_acwf_test.ipynb b/afm_acwf_test.ipynb
@@ -0,0 +1,285 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "1f55fd89",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import typing as t\n",
+    "\n",
+    "from aiida import load_profile, orm\n",
+    "\n",
+    "from aiida_common_workflows.workflows.afm import AfmCase, AfmWorkflow\n",
+    "\n",
+    "_ = load_profile()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "85c0a2ea",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida_pseudo.groups.family.pseudo import PseudoPotentialFamily\n",
+    "\n",
+    "structure = orm.StructureData()\n",
+    "structure.set_cell(\n",
+    "    [\n",
+    "        [14.9412827110, 0.0, 0.0],\n",
+    "        [0.0, 14.5091262213, 0.0],\n",
+    "        [0.0, 0.0, 10.0820001747],\n",
+    "    ]\n",
+    ")\n",
+    "structure.set_pbc((False, False, False))\n",
+    "structure.append_atom(symbols=\"C\", position=(8.2766055186, 6.1177492411, 5.0595246063))\n",
+    "structure.append_atom(symbols=\"C\", position=(8.8582363932, 7.3839854920, 5.0363959612))\n",
+    "structure.append_atom(symbols=\"C\", position=(8.0523006568, 8.5208073256, 5.0178902940))\n",
+    "structure.append_atom(symbols=\"C\", position=(6.6646772714, 8.3913773689, 5.0224782237))\n",
+    "structure.append_atom(symbols=\"C\", position=(6.0830463468, 7.1251409580, 5.0456056988))\n",
+    "structure.append_atom(symbols=\"C\", position=(6.8889822232, 5.9883191444, 5.0641114560))\n",
+    "structure.append_atom(symbols=\"H\", position=(8.9093056269, 5.2253257080, 5.0739448106))\n",
+    "structure.append_atom(symbols=\"H\", position=(9.9475591624, 7.4856249613, 5.0328185108))\n",
+    "structure.append_atom(symbols=\"H\", position=(8.5089059407, 9.5148483491, 4.9998780126))\n",
+    "structure.append_atom(symbols=\"H\", position=(6.0319773431, 9.2838011020, 5.0080584394))\n",
+    "structure.append_atom(symbols=\"H\", position=(4.9937235476, 7.0235011287, 5.0491811392))\n",
+    "structure.append_atom(symbols=\"H\", position=(6.4323774593, 4.9942778709, 5.0821221574))\n",
+    "\n",
+    "tip = orm.StructureData()\n",
+    "tip.set_cell(\n",
+    "    [\n",
+    "        [20.0, 0.0, 0.0],\n",
+    "        [0.0, 20.0, 0.0],\n",
+    "        [0.0, 0.0, 20.0],\n",
+    "    ]\n",
+    ")\n",
+    "tip.set_pbc((False, False, False))\n",
+    "tip.append_atom(symbols=\"C\", position=(0.0, 0.0, 1.15))\n",
+    "tip.append_atom(symbols=\"O\", position=(0.0, 0.0, 0.0))\n",
+    "\n",
+    "kpoints = orm.KpointsData()\n",
+    "kpoints.set_kpoints_mesh([1, 1, 1])\n",
+    "\n",
+    "pseudo_family = t.cast(PseudoPotentialFamily, orm.load_group(4))\n",
+    "C_pp = pseudo_family.get_pseudo(\"C\")\n",
+    "H_pp = pseudo_family.get_pseudo(\"H\")\n",
+    "O_pp = pseudo_family.get_pseudo(\"O\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "33c626df",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "afm_params = {\n",
+    "    \"PBC\": False,\n",
+    "    \"tip\": \"s\",\n",
+    "    \"klat\": 0.3490127886809,\n",
+    "    \"krad\": 21.913190531846,\n",
+    "    \"gridA\": [14.9412827110, 0.0000000000, 0.0000000000],\n",
+    "    \"gridB\": [0.0000000000, 14.5091262213, 0.0000000000],\n",
+    "    \"gridC\": [0.0000000000, 0.0000000000, 10.0820001747],\n",
+    "    \"sigma\": 0.7,\n",
+    "    \"charge\": 0.0,\n",
+    "    \"r0Probe\": [0.0, 0.0, 2.97],\n",
+    "    \"scanMax\": [14.9412827110, 14.5091262213, 11],\n",
+    "    \"scanMin\": [0.0, 0.0, 8],\n",
+    "    \"scanStep\": [0.1, 0.1, 0.1],\n",
+    "    \"Amplitude\": 1.4,\n",
+    "    \"probeType\": \"O\",\n",
+    "    \"f0Cantilever\": 22352.5,\n",
+    "    \"gridN\": [-1, -1, -1],\n",
+    "}"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "cf33e88a",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "dft_params = {\n",
+    "    \"geom\": {\n",
+    "        \"engines\": {\n",
+    "            \"relax\": {\n",
+    "                \"code\": orm.load_code(\"pw-7.4@localhost\"),\n",
+    "                \"options\": {\n",
+    "                    \"resources\": {\n",
+    "                        \"num_machines\": 1,\n",
+    "                    },\n",
+    "                    \"max_wallclock_seconds\": 43200,\n",
+    "                },\n",
+    "            },\n",
+    "        },\n",
+    "        \"protocol\": \"fast\",\n",
+    "        \"relax_type\": \"positions\",\n",
+    "    },\n",
+    "    \"tip\": {\n",
+    "        \"engines\": {\n",
+    "            \"relax\": {\n",
+    "                \"code\": orm.load_code(\"pw-7.4@localhost\"),\n",
+    "                \"options\": {\n",
+    "                    \"resources\": {\n",
+    "                        \"num_machines\": 1,\n",
+    "                    },\n",
+    "                    \"max_wallclock_seconds\": 43200,\n",
+    "                },\n",
+    "            }\n",
+    "        },\n",
+    "        \"protocol\": \"fast\",\n",
+    "        \"relax_type\": \"none\",\n",
+    "    },\n",
+    "}"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "2a7ffea1",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pp_params = {\n",
+    "    \"hartree_potential\": {\n",
+    "        \"engines\": {\n",
+    "            \"pp\": {\n",
+    "                \"code\": orm.load_code(\"pp-7.4@localhost\"),\n",
+    "                \"options\": {\n",
+    "                    \"resources\": {\n",
+    "                        \"num_machines\": 1,\n",
+    "                    },\n",
+    "                    \"max_wallclock_seconds\": 43200,\n",
+    "                },\n",
+    "            }\n",
+    "        },\n",
+    "        \"quantity\": \"potential\",\n",
+    "    },\n",
+    "    \"charge_density\": {\n",
+    "        \"engines\": {\n",
+    "            \"pp\": {\n",
+    "                \"code\": orm.load_code(\"pp-7.4@localhost\"),\n",
+    "                \"options\": {\n",
+    "                    \"resources\": {\n",
+    "                        \"num_machines\": 1,\n",
+    "                    },\n",
+    "                    \"max_wallclock_seconds\": 43200,\n",
+    "                },\n",
+    "            }\n",
+    "        },\n",
+    "        \"quantity\": \"charge_density\",\n",
+    "    },\n",
+    "}\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "3b7823b7",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wg = AfmWorkflow.build(\n",
+    "    engine=\"quantum_espresso\",\n",
+    "    case=AfmCase.HARTREE.name,\n",
+    "    structure=structure,\n",
+    "    afm_params=afm_params,\n",
+    "    relax=False,\n",
+    "    dft_params=dft_params,\n",
+    "    pp_params=pp_params,\n",
+    "    tip=tip,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "93b467ba",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wg"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "9baa60aa",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wg.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "b50fa794",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import base64\n",
+    "\n",
+    "from IPython.display import HTML\n",
+    "\n",
+    "fd: orm.FolderData\n",
+    "if wg.outputs.Q0_00K0_35.value:\n",
+    "    fd = wg.outputs.Q0_00K0_35.value\n",
+    "else:\n",
+    "    node = orm.load_node(wg.pk)\n",
+    "    fd = node.outputs.Q0_00K0_35\n",
+    "\n",
+    "imgs = []\n",
+    "\n",
+    "png_folder = \"Amp1.40\"\n",
+    "\n",
+    "for obj in fd.list_objects(png_folder):\n",
+    "    if obj.name.endswith(\".png\"):\n",
+    "        with fd.open(f\"{png_folder}/{obj.name}\", \"rb\") as handle:\n",
+    "            data = handle.read()\n",
+    "            data64 = base64.b64encode(data).decode(\"utf-8\")\n",
+    "            imgs.append(f\"\"\"\n",
+    "                <img\n",
+    "                    src=\"data:image/png;base64,{data64}\"\n",
+    "                    style=\"max-width:150px; margin:5px;\"\n",
+    "                />\n",
+    "            \"\"\")\n",
+    "\n",
+    "HTML(\"\".join(imgs))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "238f1c3b",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "afm",
+   "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": "3.11.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
diff --git a/pyproject.toml b/pyproject.toml
@@ -47,6 +47,7 @@ requires-python = '>=3.9'
 'common_workflows.relax.siesta' = 'aiida_common_workflows.workflows.relax.siesta.workchain:SiestaCommonRelaxWorkChain'
 'common_workflows.relax.vasp' = 'aiida_common_workflows.workflows.relax.vasp.workchain:VaspCommonRelaxWorkChain'
 'common_workflows.relax.wien2k' = 'aiida_common_workflows.workflows.relax.wien2k.workchain:Wien2kCommonRelaxWorkChain'
+'common_workflows.pp.quantum_espresso' = 'aiida_common_workflows.workflows.pp.quantum_espresso.workchain:QuantumEspressoCommonPostProcessWorkChain'
 
 [project.optional-dependencies]
 abinit = [

diff --git a/src/aiida_common_workflows/common/__init__.py b/src/aiida_common_workflows/common/__init__.py
@@ -1,4 +1,5 @@
 """Module for resources common to the entire `aiida-common-workflows` package."""
-from .types import ElectronicType, RelaxType, SpinType
 
-__all__ = ('ElectronicType', 'SpinType', 'RelaxType')
+from .types import ElectronicType, PostProcessQuantity, RelaxType, SpinType
+
+__all__ = ('ElectronicType', 'PostProcessQuantity', 'RelaxType', 'SpinType')
diff --git a/src/aiida_common_workflows/common/types.py b/src/aiida_common_workflows/common/types.py
@@ -1,7 +1,8 @@
 """Module with basic type definitions."""
+
 from enum import Enum
 
-__all__ = ('ElectronicType', 'SpinType', 'RelaxType')
+__all__ = ('ElectronicType', 'PostProcessQuantity', 'RelaxType', 'SpinType')
 
 
 class RelaxType(Enum):
@@ -33,3 +34,10 @@ class ElectronicType(Enum):
     METAL = 'metal'
     INSULATOR = 'insulator'
     UNKNOWN = 'unknown'
+
+
+class PostProcessQuantity(Enum):
+    """Enumeration of known post-processing quantities."""
+
+    POTENTIAL = 'potential'
+    CHARGE_DENSITY = 'charge_density'
diff --git a/src/aiida_common_workflows/plugins/factories.py b/src/aiida_common_workflows/plugins/factories.py
@@ -32,7 +32,7 @@ def WorkflowFactory(entry_point_name: str, load: bool = True) -> t.Union['EntryP
     :raises aiida.common.LoadingEntryPointError: entry point could not be loaded
     :raises aiida.common.InvalidEntryPointTypeError: if the type of the loaded entry point is invalid.
     """
-    common_workflow_prefixes = ('common_workflows.relax.', 'common_workflows.bands.')
+    common_workflow_prefixes = ('common_workflows.relax.', 'common_workflows.bands.', 'common_workflows.pp.')
     try:
         return plugins.WorkflowFactory(entry_point_name, load)
     except exceptions.MissingEntryPointError as exception: