typos and formatting
"## Importing QCFractal\n",
"\n",
"First let us import two items from the ecosystem:\n",
- " - `FractalSnowflakeHandler` - This is a `FractalServer` that is temporary and is used for trying out new things.\n",
- " - `qcfractal.interface` is the `qcportal` module, but if using `qcfractal` it is best to import it locally.\n",
+ " * `FractalSnowflakeHandler` - This is a `FractalServer` that is temporary and is used for trying out new things.\n",
+ " * `qcfractal.interface` is the `qcportal` module, but if using `qcfractal` it is best to import it locally.\n",
" \n",
"Typically we alias `qcportal` as `ptl`. We will do the same for `qcfractal.interface` so that the code can be used anywhere."
]
"source": [
"## Evaluating a Geometry Optimization\n",
"\n",
- "We orginally installed `psi4` and `geometric`, so we can use these programs to perform a geometry optimization. In QCFractal, we call a geometry optimization a `procedure`, where `procedure` is a generic term for a higher level operation that will run multiple individual quantum chemistry energy, gradient, or Hessian evaluations. Other `procedure` examples are finite-difference computations, n-body computations, and torsiondrives.\n",
+ "We originally installed `psi4` and `geometric`, so we can use these programs to perform a geometry optimization. In QCFractal, we call a geometry optimization a `procedure`, where `procedure` is a generic term for a higher level operation that will run multiple individual quantum chemistry energy, gradient, or Hessian evaluations. Other `procedure` examples are finite-difference computations, n-body computations, and torsiondrives.\n",
"\n",
"We provide a JSON-like input to the `client.add_procedure` command to specify the method, basis, and program to be used. The `qc_spec` field is used in all procedures to determine the underlying quantum chemistry method behind the individual procedure. In this way, we can use any program or method that returns a energy or gradient quantity to run our geometry optimization!"
]
