History#
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.