All notable changes to this project will be documented in this file.
The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.
- Add docstrings for lammps workflows.
- Update installation to use python 3.9 or higher.
- Update the "cluster_analysis" firetask inputs to match recent changes in the MDPropTools package.
- Add support for retrieving molecules from pubchem directly and using them in the workflows.
- Add support for OPLS 2005 ff by running Maestro in the backend.
- Add an option for charge scaling of ionic species when preparing the lammps data file.
- Allow identification of system element types when creating dump files in lammps simulations.