Sierra provides a simple command-line interface (CLI) for many Entos workflows, as well as a Python application programming interface (API). This page provides a high level tutorial of Sierra, for detailed information on Sierra functionality please see the Documentation page.
The Sierra CLI is the quickest way to get started with Entos workflows. As a first example, type the following in your terminal:
sierra conformers "CCCC"
This runs the conformer generator workflow for butane, represented here through the SMILES string
CCCC. Most calls to the Sierra CLI have a similar structure, with further options coming at the end of the line:
sierra <workflow command> <molecule> [further options]
Information about other commands and options can be obtained by typing
and options for a given command can be accessed through
sierra <workflow command> --help
Python APIs are available for all of the Sierra functionality. For instance, the example for computing conformers of butane from above can be run in Python using
import sierra from sierra.inputs import * inp = ConformersInput(smiles='CCCC') result = sierra.run(inp) print(result.energies)
result object also contains conformer geometries and other information. By importing sierra as a python module, you have access to all of Sierra's functionality with the full flexibility of a python script.
Using OrbNet for energy evaluations
For details on how to use OrbNet together with Sierra workflows, please check the tutorial on Specifying Energy Methods.
Learn more about Sierra
A short tutorial is provided for each specific workflow, available through the menu on the left.