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   "source": [
    "# Installation\n",
    "\n",
    "This page provides instructions for installing MolGrid and its dependencies."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "17ad0fa8",
   "metadata": {},
   "source": [
    "## Prerequisites\n",
    "\n",
    "Before installing MolGrid, you should have the following software installed:\n",
    "\n",
    "- Python 3.7 or later\n",
    "- NumPy\n",
    "- PySCF (optional, for electron density calculations)"
   ]
  },
  {
   "cell_type": "markdown",
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   "source": [
    "## Compiling from source code\n",
    "\n",
    "The recommended way to install MolGrid is from source:\n",
    "\n",
    "* Clone the repository:\n",
    "```bash\n",
    "git clone https://github.com/ZhaoYilin/molgrid.git\n",
    "cd molgrid\n",
    "```\n",
    "\n",
    "* Install MolGrid:\n",
    "```bash\n",
    "python3 -m pip install -e .\n",
    "```\n",
    "\n",
    "This will install MolGrid in development mode, which means changes to the source code will be immediately available without needing to reinstall.\n",
    "\n",
    "\n",
    "* Using pip to install python package on GitHub\n",
    "```bash\n",
    "pip install git+https://github.com/ZhaoYilin/molgrid\n",
    "```\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4784fcfc",
   "metadata": {},
   "source": [
    "## Verifying the Installation\n",
    "\n",
    "To verify that MolGrid is installed correctly, run the test suite:\n",
    "\n",
    "```bash\n",
    "pytest test/ -v\n",
    "```\n",
    "\n",
    "All tests should pass if the installation was successful."
   ]
  }
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