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materialsvirtuallab · Jun 6, 2023 · 35167cb · 35167cb
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diff --git a/README.md b/README.md
@@ -3,6 +3,11 @@
 [![Testing](https://github.com/materialsvirtuallab/m3gnet/workflows/Testing%20-%20main/badge.svg)](https://github.com/materialsvirtuallab/m3gnet/workflows/Testing/badge.svg)
 [![Downloads](https://pepy.tech/badge/m3gnet)](https://pepy.tech/project/m3gnet)
 
+> **_NOTE:_**  A new implementation based on the Deep Graph Library and PyTorch called the
+> [Materials Graph Library (MatGL)](https://github.com/materialsvirtuallab/matgl) has replaced this implementation.
+> This repository has been archived and will no longer be maintained. It will be kept purely as a reference
+> implementation. Users are recommended to use matgl instead.
+
 # M3GNet
 
 M3GNet is a new materials graph neural network architecture that incorporates 3-body interactions. A key difference

diff --git a/examples/Relaxation of LiFePO4.ipynb b/examples/Relaxation of LiFePO4.ipynb
@@ -31,7 +31,29 @@
    "execution_count": null,
    "id": "5e008446",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/shyue/repos/pymatgen/pymatgen/analysis/phase_diagram.py:26: TqdmExperimentalWarning: Using `tqdm.autonotebook.tqdm` in notebook mode. Use `tqdm.tqdm` instead to force console mode (e.g. in jupyter console)\n",
+      "  from tqdm.autonotebook import tqdm\n"
+     ]
+    },
+    {
+     "ename": "ModuleNotFoundError",
+     "evalue": "No module named 'tensorflow'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mModuleNotFoundError\u001b[0m                       Traceback (most recent call last)",
+      "\u001b[0;32m/var/folders/w6/yrmcztx969j0r2f2v6yy3gp00000gn/T/ipykernel_47567/3029620437.py\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m      5\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mpymatgen\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mutil\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcoord\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mpbc_diff\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      6\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 7\u001b[0;31m \u001b[0;32mfrom\u001b[0m \u001b[0mm3gnet\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmodels\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mRelaxer\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      8\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      9\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mcategory\u001b[0m \u001b[0;32min\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mUserWarning\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mDeprecationWarning\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m~/repos/m3gnet/m3gnet/models/__init__.py\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m      2\u001b[0m \u001b[0mGraph\u001b[0m \u001b[0mpretrained\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      3\u001b[0m \"\"\"\n\u001b[0;32m----> 4\u001b[0;31m \u001b[0;32mfrom\u001b[0m \u001b[0;34m.\u001b[0m\u001b[0m_base\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mBasePotential\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mGraphModelMixin\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mPotential\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      5\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0;34m.\u001b[0m\u001b[0m_dynamics\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mM3GNetCalculator\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mMolecularDynamics\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mRelaxer\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      6\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0;34m.\u001b[0m\u001b[0m_m3gnet\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mM3GNet\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m~/repos/m3gnet/m3gnet/models/_base.py\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m      8\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mtyping\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mList\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mUnion\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      9\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 10\u001b[0;31m \u001b[0;32mimport\u001b[0m \u001b[0mtensorflow\u001b[0m \u001b[0;32mas\u001b[0m \u001b[0mtf\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     11\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mpymatgen\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcore\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mstructure\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mMolecule\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mStructure\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     12\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'tensorflow'"
+     ]
+    }
+   ],
    "source": [
     "import warnings\n",
     "\n",
@@ -376,7 +398,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.12"
+   "version": "3.9.13"
   },
   "vscode": {
    "interpreter": {