- 2024.6.27 -- Support for local forcefield files
- 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 -- Added support for tabulated angle potentials
- 2023.4.6 -- Added support for Buckingham potentials
- Also improved unit handling across all terms in forcefields.
- 2023.3.5 -- Added molecule numbers for LAMMPS input
- Added the molecule number for each atom for when using LAMMPS
- 2023.2.6 -- Added handling of OPLS-AA forcefield
- 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 typing larger systems
- 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.
- 0.1.0 -- (2017-12-05)
- First release on PyPI.