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mlip-arena
File size: 2,336 Bytes 
2d8bda8
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "import torch\n",
    "from huggingface_hub import hf_hub_download\n",
    "from mlip_arena.models import MLIP, MLIPCalculator, ModuleMLIP"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "\n",
    "fpath = hf_hub_download(\n",
    "    repo_id=\"cyrusyc/mace-universal\",\n",
    "    subfolder=\"pretrained\",\n",
    "    filename=\"2023-12-12-mace-128-L1_epoch-199.model\",\n",
    "    revision=None,  # TODO: Add revision\n",
    ")\n",
    "\n",
    "model = torch.load(fpath, map_location=\"cpu\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "module = ModuleMLIP(model=model)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "model.safetensors: 100%|██████████| 44.2M/44.2M [00:02<00:00, 20.6MB/s]\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "CommitInfo(commit_url='https://huggingface.co/atomind/mace-mp-medium/commit/ef94f6bd9c7167bb28d594d5a3e7a5fbfbda2acb', commit_message='Push model using huggingface_hub.', commit_description='', oid='ef94f6bd9c7167bb28d594d5a3e7a5fbfbda2acb', pr_url=None, pr_revision=None, pr_num=None)"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "module.save_pretrained(\n",
    "    \"mace\",\n",
    "    repo_id=\"atomind/MACE_MP_Medium\".lower().replace(\"_\", \"-\"),\n",
    "    push_to_hub=True\n",
    ")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "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": "3.11.8"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}