Release Notes¶

v0.3.3 (Released Dec. 2022)¶

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

Gaussian QM Conformer Ensemble Floe now includes the option to compare results to known conformers of a molecule. See Gaussian QM Conformer Ensemble Tutorial for more details.
Gaussian QM SMARTS Torsion Scan, Gaussian QM UI Torsion Scan, and Gaussian QM Fragmentation and Torsion Scan Floes inchttps://openeyescientific.slack.com/archives/CCP29NT7S/p1680551915845669lude references to the input conformer in their Floe reports. See Gaussian QM Torsion Scan Tutorial for one example.
More clear descriptions have been added to all Floes to highlight the importance of considering hardware requirements (memory, number of CPUs, and disk space) when changing the method and basis set for a calculation. Multiple FAQ answers also address this topic.

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.

Gaussian QM Conformer Ensemble Floe generates a dense conformer ensemble with a geometry optimization followed by a single point energy calculation at a higher level of theory.
Gaussian QM SMARTS Torsion Scan and Gaussian QM UI Torsion Scan Floes perform a force field torsion scan followed by a QM geometry optimization or single point energy.
Gaussian QM Fragmentation and Torsion Scan Floe fragments input molecules around each rotatable bond and then performs a torsion scan on each.

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).

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.

Gaussian QM Run Input Files Floe allows users to run any Gaussian input file(s) or an archive file with multiple input files.
Gaussian QM Single Point Energy Floe calculates the QM single point energy on molecules or conformers in an Orion dataset.
Gaussian QM Geometry Optimization Floe performs a QM geometry optimization on molecules or conformers in an Orion dataset.

Gaussian Directory Archive File Reader Cube processes input files for Gaussian calculations.
Gaussian Archive File Writer Cube processes output from Gaussian calculations and saves them to one archive file.
Run Gaussian Input Directories Cube runs Gaussian calculations based on processed input files.
Gaussian Single Point Energy uses Gaussian to compute a QM single point energy on one conformer.
Gaussian Geometry Optimization Cube uses Gaussian to perform a geometry optimization on one conformer.
Split Input Records splits up input records across ten output ports to allow parallelization of multiple serial cubes.