3.5.1. Dependencies¶
3.5.1.1. List of Dependencies¶
A list of RMG’s dependencies can be found in the environment.yml file on the RMG GitHub page.
3.5.1.2. License Restrictions on Dependencies¶
All of RMG’s dependencies except the ones listed below are freely available and compatible with RMG’s open source MIT license (though the specific nature of their licenses vary).
pydas: The DAE solvers used in the simulations come from Linda Petzold’s research group at UCSB. For running sensitivity analysis in RMG, the DASPK 3.1 solver is required, which “is subject to copyright restrictions” for non-academic use. Please visit their website for more details. To run RMG without this restriction, one may switch to compiling with the DASSL solver instead in RMG, which is “available in the public domain.”
If you wish to do on-the-fly quantum chemistry calculations of thermochemistry (such as to improve estimates for fused cyclic species), then you will need the third-party software for the QM calculations:
gaussian: Gaussian16, Gaussian09 and Gaussian03 are currently supported and commercially available. See https://gaussian.com for more details.
