Release Notes

v0.2.0 (Orion Release 2022.2)

  • This package is built using OpenEye-orionplatform==4.4.0, OpenEye-toolkits==2022.1.1, and OpenEye-Snowball==0.24.0.

  • This release includes the new classification scheme and brief Floe descriptions.

New Floes

Floe Updates

  • Gaussian log files generated in the Gaussian QM Run Input Files Floe can now be saved as a Floe Report to read on Orion before downloading results.

  • More methods, including semi-empirical and dispersion corrected options, were added as options for all Floes.

  • All Floes now have more options for solvents (water, DMSO, and Octanol) and solvent models (IEFPCM, CPCM, and SMD).

v0.1.0 (Orion Release 2022.1)

  • This is the first release of the Orion Gaussian Module so all Floes and Cubes are new.

  • Tutorials and frequently asked questions are included in this documentation.

  • This package is built using OpenEye-orionplatform==4.3.1, OpenEye-toolkits==2021.2.0, and OpenEye-Snowball==0.23.0.

New Floes

New Cubes