* Added support for local forcefields files which can either be used directly or included by existing files. * Added URI handler to support local files * Added support for BibTex references in forcefield files, and automatically adding citations to the Reference Handler. * Add 'fragments' section to forcefields for atom-typing via a fragment or entire molecule. This supports using LigParGen for OPLS-AA forcefields.
2023.8.27
2023.4.6
* Also improved unit handling across all terms in forcefields.
2023.3.5
* Added the molecule number for each atom for when using LAMMPS
2023.2.6
* Added handling of the OPLS-AA forcefield * Moved documentation to new MolSSI theme and diátaxis layout * Cleaned up internal dependencies and workflows for GitHub
2022.5.29
* Fixed bug with atom typing due to limit in matches. by paulsaxe in 59
2022.2.3 -- Fixed bug due to changing ordering of atoms. * Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using RDKit directly, which is both more direct and avoids the ordering problem.