Release Notes

v0.4.0 July 2023

  • This package is built using OpenEye-orionplatform==5.1.0, OpenEye-toolkits==2023.1.0, and OpenEye-Snowball==0.26.0.

New Floes

  • The Gaussian QM Parallel Run Input Files Floe runs Gaussian input files in parallel, taking advantage of the scalability of Orion parallel cubes. Due to AWS limitations, these calculations have a strict 10 hour time limit. Unfinished calculations will be saved to the failure output and can be restarted, or the Gaussian QM Run Input Files Floe can be used with serial cubes and no time limit.

Floe Updates

v0.3.3 December 2022

  • This package is built using OpenEye-orionplatform==4.5.4, OpenEye-toolkits==2022.2.1, and OpenEye-Snowball==0.25.1.

Floe Updates

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