whether or not that one can skip 'cell_type' setting in dpgen init_bulk

[Sanwen-Yang]

Summary

Dear DPGEN developers and users,

I encountered a problem of 'cell_type' when running dpgen init_bulk. According to the example runnings, it says "cell_type" "Specifying which typical structure to be generated. Options include fcc, hcp, bcc, sc, diamond." Does this mean that the cell_type must be limited to the abovementioned crystal structure types? What if the users' structures are the other types, for instance, a triclinic crystal?

I asked so because my structure should be a triclinic crystal, so I commented out the "cell_type" line in the para.json file. However, this leads to the error message of "KeyError: 'cell_type'". Can anybory help to see how to solve this issue? Thanks for your help.

Best,
Sanwen

DP-GEN Version

0.10.6

Platform, Python Version, etc

Bohrium

Details

I encountered a problem of 'cell_type' when running dpgen init_bulk. According to the example runnings, it says "cell_type" "Specifying which typical structure to be generated. Options include fcc, hcp, bcc, sc, diamond." Does this mean that the cell_type must be limited to the abovementioned crystal structure types? What if the users' structures are the other types, for instance, a triclinic crystal?

I asked so because my structure should be a triclinic crystal, so I commented out the "cell_type" line in the para.json file. However, this leads to the error message of "KeyError: 'cell_type'". Can anybody help to see how to solve this issue? Thanks for your help.