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fyalcin / surfflow

High-throughput workflows to calculate surface energies of solids.
MIT License
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About the relaxset used by this package. #5

Open hongyi-zhao opened 3 months ago

hongyi-zhao commented 3 months ago

Hi there,

I noticed that this package used the following MPRelaxSet of pymatgen:

werner@x13dai-t:~/Public/repo/github.com/fyalcin/surfflow.git$ ug -i relaxset
surfflow/gui/app.py:from pymatgen.io.vasp.sets import MPRelaxSet, MPStaticSet
surfflow/gui/app.py:            input_set = MPRelaxSet if calc_type == "relaxation" else MPStaticSet

However, in reality, pymatgen defines different types of relaxsets, so can merely using this most basic type of relaxset meet the needs of various systems?

Regards, Zhao