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Welcome to molecule_lib Documentation

This is a library dedicated to manipulating and creating molecular structures using python for theoretical chemistry. Any feedback or bugs please email jerschro@ttu.edu or jeremynschroeder@gmail.com Created by Jeremy Schroeder © 2024

For Reporting Bugs go to https://github.com/jerschro/molecule_lib_documentation/issues and create a new issue.

Click here for the API Reference page.

  • New to molecule_lib?

    If you are a new user to molecule_lib, check out this 5 minute read on what molecule_lib can do.

    Short Intro

  • LAMMPS Functionality

    Check out examples of how molecule_lib can help automate input and output files for a popular Molecular Dynamics program, LAMMPS.

    LAMMPS

  • Complex Creation

    Check out how to create complex models easily using molecule_lib. Novel Functionality for molecule_lib!

    Complexes

  • Cluster Creation

    See how to create a electronic structure cluster model from a periodic slab model. Novel Functionality for molecule_lib!

    Clusters

To install molecule_lib

  • Copy source code into conda/lib/site-packages/molecule_lib or conda/envs/lib/site-packages/molecule_lib
  • Have source code in folder molecule_lib located in repository where code you are importing molecule_lib
  • (Not currently uploaded) pip install molecule_lib
  • (Not currently uploaded) conda install molecule_lib --channel conda-forge