molsystem 2022.9.18

molsystem

MolSystem

Molsystem provides a general class for handling molecular and periodic systems

• Free software: GNU Lesser General Public License v3+

• Documentation: https://molsystem.readthedocs.io.

Features

• Complete the initial version!

  • Remove the coordinates from the Atoms class and allow for multiple sets of coordinates – conformers, trajectories, etc.

  • Provide a concept of the ‘current’ system

Credits

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.

History

0.1.0 (2019-05-05)

• First release on PyPI.