Release Notes¶
v0.1.0 April 2022¶
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, andOpenEye-Snowball==0.23.0.
New Floes¶
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.
New Cubes¶
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.
QM Logs Report converts Gaussian log files to a Floe Report.
Split Input Records splits up input records across ten output ports to allow parallelization of multiple serial cubes.