Referee Report

As noted above, the work by García, Alvarez, and López outlines their efforts to automate computational chemistry tasks, particularly adsorption of molecules on surfaces and locating transition states relevant for catalysis.
My overall impression is that there are useful steps towards automation, but several key issues should be addressed before this is a "publishable" result:
For example, the authors note about the transfer algorithm:
After a few tests, further improvements were integrated to the transfer algorithm.
What are these improvements? What are the specifics of the bond analysis mentioned? What are the specific corrections to the bonding geometry between the molecule and the slab? In addition to being scientifically relevant, it's hard to review the work because it's not clear whether these corrections make sense.
The authors note efforts to automate preparation, transfer and checking, etc. It would be useful to detail some of the effort involved in these and link to the actual scripts/code, which would likely be useful to a wide number of readers, especially those also using VASP.
Software written in Python and Bash has been developed in our lab and used to script the preparation, transfer and checking processes. Developed Python libraries and scripts focus on geometry manipulation and input/output parsing, while Bash scripts intend to manage the files related to the calculations, and control the execution of VASP.