Releases: molssi-seamm/seamm_ff_util
Releases · molssi-seamm/seamm_ff_util
Support for customized forcefields and enhanced citations
- 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.
Added support for tabulated angle parameters
Merge pull request #64 from molssi-seamm/dev Added tabulated angle potentials
Added support for Buckingham potentials
Merge pull request #63 from molssi-seamm/dev Added support for Buckingham potentials
Added molecule information for LAMMPS
Added the molecule each atom belongs to, for LAMMPS.
Added handling of OPLS-AA functional form
- Added handling of the OPLS-AA forcefield
- Moved documentation to new MolSSI theme and diátaxis layout
- Cleaned up internal dependencies and workflows for GitHub
Bug fix: error atom typing larger systems
What's Changed
Full Changelog: 2022.2.3...2022.5.29
2022.2.3: Merge pull request #58 from molssi-seamm/rdkit
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.
Updated to Python 3.8 and 3.9.
Merge pull request #48 from molssi-seamm/dependabot/pip/pillow-8.3.2 Bump pillow from 8.1.2 to 8.3.2
Internal Release
Remove the vestiges of Tk, which weren't used by caused some issues with dependencies.
Internal Release
Preparing for releasing on conda-forge, which required adding some support files to the release.
Also switched to black from yapf and cleaned up the CI for the package.