dpgen: How to assign different INCAR paramaters for each first principle (vasp) calculation?

[xvcheng]

I'd like to build a deep potential model to pridict the energy of the charegd systems with different defects configuration using dpgen. In vasp, NELECT should be specified in charged systems.

The init data inclues bulk and charged systems (with different NELECT for different defects).

In dpgen, Model_devi will find the some poorly-fitted structures for vasp calculation. But how can I specify the differnet NELECT parameters for each fp job? Because "fp_incar" only accpect one INCAR file and different systems have different NELECT .

Is there any ways in dpgen to achieve this funciton?

One way I thought of is to run a user-defined python script before each submission of fp job by slurm. The script is used to check the atoms and add the NELECT to the INCAR. But I don't know is there any parameters in dpgen can achieve this.

Any help is appreciated!

[xvcheng]

Can I put the python script into source_list ?

[njzjz]

It looks to me you could set the command to something like python /path/to/some.py && vasp_std, so the script will always run before each vasp run.

[xvcheng]

Thanks! I'll try it now.