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zhaoqy1996 / YARP

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Some questions #1

Open KS-spec opened 2 years ago

KS-spec commented 2 years ago

Dear YARP Teams,

Thank you for your work. I'm interested in reaction mechanism generator and I have some questions. (1)Can I use YARP with periodic boundary conditions? I want to use ASE with NN potential. (2)How I prepare input file?

Thanks,

zhaoqy1996 commented 2 years ago

Thanks for your interest. Unfortunately current YARP architecture is mainly designed for molecular systems. All of the optimizations are performed by either Gaussian or Orca and thus limited to molecular systems. In the future we might add the support to VASP and set up the architecture for periodic boundary conditions, depending on the potential projects.

The detailed usage of YARP2.0 will be uploaded soon. You can get more related information from the document I prepared for the group usage (note: the version of YARP is different but the basic usage is same).
Basic YARP usage.pdf

KS-spec commented 2 years ago

Thank you very much for your reply. I understand the contents and I'll try it. I have high hopes. Thanks,

cr7-dzj commented 4 months ago

Hello YARP team, I am interested in your work. I tried YARP version 2.0 and went to enumerate the reactions of b3f3 and got a reaction that breaks 6 bonds into 6 bonds, is this normal? What is the reason for this?