Cu h2o rdf

.gitignore

@@ -41,3 +41,6 @@ __pycache__/
 ml_peg/app/data/*
 !ml_peg/app/data/onboarding/
 certs/
+ml_peg/calcs/surfaces/copper_water_interface/data/
+ml_peg/calcs/aqueous_solutions/bulk_water/data/
+ml_peg/calcs/aqueous_solutions/ice/data/

docs/source/tutorials/python/adding_benchmark.ipynb

@@ -748,7 +748,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 1,
    "id": "87afda7e",
    "metadata": {},
    "outputs": [],
@@ -816,7 +816,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 2,
    "id": "6069c970",
    "metadata": {},
    "outputs": [],
@@ -864,7 +864,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 3,
    "id": "c729e223",
    "metadata": {},
    "outputs": [],
@@ -913,19 +913,62 @@
    "execution_count": null,
    "id": "17c9092f",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "\n",
+       "        <iframe\n",
+       "            width=\"100%\"\n",
+       "            height=\"650\"\n",
+       "            src=\"http://127.0.0.1:8055/\"\n",
+       "            frameborder=\"0\"\n",
+       "            allowfullscreen\n",
+       "            \n",
+       "        ></iframe>\n",
+       "        "
+      ],
+      "text/plain": [
+       "<IPython.lib.display.IFrame at 0x7596e29bf260>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
-    "if __name__ == \"__main__\":\n",
-    "    # Create Dash app\n",
-    "    full_app = Dash(__name__, assets_folder=DATA_PATH.parent.parent)\n",
     "\n",
-    "    # Construct layout and register callbacks\n",
-    "    x23_app = get_app()\n",
-    "    full_app.layout = x23_app.layout\n",
-    "    x23_app.register_callbacks()\n",
+    "# Create Dash app\n",
+    "full_app = Dash(__name__, assets_folder=DATA_PATH.parent.parent)\n",
     "\n",
-    "    # Run app\n",
-    "    full_app.run(port=8055, debug=True)"
+    "# Construct layout and register callbacks\n",
+    "x23_app = get_app()\n",
+    "full_app.layout = x23_app.layout\n",
+    "x23_app.register_callbacks()\n",
+    "\n",
+    "# Run app\n",
+    "full_app.run(port=8055, debug=True)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "id": "21af9ad5",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "'cu-cu'"
+      ]
+     },
+     "execution_count": 10,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "'Cu-Cu'.lower()"
    ]
   },
   {
@@ -952,11 +995,48 @@
     "\n",
     "You may also find it useful to refer to some [exemplar pull requests](https://github.com/ddmms/ml-peg/pulls?q=is%3Apr+label%3A%22example+benchmark+addition%22+), incuding examples of [data-only additions](https://github.com/ddmms/ml-peg/pulls?q=+is%3Apr+label%3A%22data+only%22+)."
    ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "2c931da5",
+   "metadata": {},
+   "source": [
+    "#Remote\n",
+    "ml_peg app --category surfaces --port 8060\n",
+    "\n",
+    "#Local\n",
+    "ssh -N -L 8061:localhost:8060 fast6\n",
+    "http://0.0.0.0:8060/"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "2523f3ad",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "#TODO\n",
+    "#Scatter RDF Score\n",
+    "#Plot RDF after scatter\n",
+    "#Plot RDF error after scatter\n",
+    "#Switch to bar plot\n",
+    "#Add VDOS\n",
+    "#Add VACF\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "9ebe0a48",
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "ml-peg (3.12.8)",
+   "display_name": "ml-peg",
    "language": "python",
    "name": "python3"
   },
@@ -970,7 +1050,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.8"
+   "version": "3.12.3"
   }
  },
  "nbformat": 4,

et --soft HEAD~1

@@ -0,0 +1,29 @@
+commit 7d8bfdcb3d52f89081200dcdf300788b96edc5d3
+Author: IsaacParker30 <ijp30@cam.ac.uk>
+Date:   Tue Feb 10 20:28:45 2026 +0000
+
+    clean data
+
+ ml_peg/calcs/surfaces/copper_water_interface/data/copper_water_interface.zip               | Bin 1122690031 -> 0 bytes
+ ml_peg/calcs/surfaces/copper_water_interface/data/copper_water_interface/init.pdb          | 618 --------------------------------------------
+ ml_peg/calcs/surfaces/copper_water_interface/data/copper_water_interface/rdf_reference.pkl | Bin 14970 -> 0 bytes
+ .../calcs/surfaces/copper_water_interface/data/copper_water_interface/ref_dipole_data.npy  | Bin 251520 -> 0 bytes
+ .../calcs/surfaces/copper_water_interface/data/copper_water_interface/vacf_reference.pkl   | Bin 1039681 -> 0 bytes
+ .../calcs/surfaces/copper_water_interface/data/copper_water_interface/vdos_reference.pkl   | Bin 96450 -> 0 bytes
+ ml_peg/calcs/surfaces/copper_water_interface/data/old-cwi.zip                              | Bin 637519881 -> 0 bytes
+ 7 files changed, 618 deletions(-)
+
+commit b410110af654a7165bfdd67e20e9494c2cec410e
+Author: IsaacParker30 <ijp30@cam.ac.uk>
+Date:   Tue Feb 10 20:26:17 2026 +0000
+
+    added core functionality with correct liniting
+
+ ml_peg/calcs/surfaces/copper_water_interface/data/copper_water_interface.zip               | Bin 0 -> 1122690031 bytes
+ ml_peg/calcs/surfaces/copper_water_interface/data/copper_water_interface/init.pdb          | 618 ++++++++++++++++++++++++++++++++++++++++++++
+ ml_peg/calcs/surfaces/copper_water_interface/data/copper_water_interface/rdf_reference.pkl | Bin 0 -> 14970 bytes
+ .../calcs/surfaces/copper_water_interface/data/copper_water_interface/ref_dipole_data.npy  | Bin 0 -> 251520 bytes
+ .../calcs/surfaces/copper_water_interface/data/copper_water_interface/vacf_reference.pkl   | Bin 0 -> 1039681 bytes
+ .../calcs/surfaces/copper_water_interface/data/copper_water_interface/vdos_reference.pkl   | Bin 0 -> 96450 bytes
+ ml_peg/calcs/surfaces/copper_water_interface/data/old-cwi.zip                              | Bin 0 -> 637519881 bytes
+ 7 files changed, 618 insertions(+)