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Published 20 hours ago • verified publisher icon materialsproject

[Bug]: VASP GAMMA version not used when KSPACING is set in INCAR

Open naik-aakash opened this issue 5 months ago • 4 comments

Code snippet

No response

What happened?

  1. Am trying to run some VASP calculations using atomate2 , where I explicitly set KSPACING in the INCAR
  2. Custodian is able to run the VASP job successfully but always uses vasp_std even when KPOINTS resulting from KSPACING is 1x1x1

Expected behaviour

vasp_gam version should be used instead of VASP std.

Potetial fix

Adapt the checks on the following line https://github.com/materialsproject/custodian/blob/880ca8b96ec3adfe57497b4cba1b72242db8be83/src/custodian/vasp/jobs.py#L245

Version

2024.6.24

Which OS?

  • [ ] MacOS
  • [ ] Windows
  • [X] Linux

Log output

No response

naik-aakash avatar Sep 02 '24 05:09 naik-aakash