mp_gga_relax_job pseudopotential parsing bug

[zulissimeta]

Details about the quacc environment

• quacc version: 0.11.3
• Python version: 3.11

What is the issue?

The pseudopotential symbols are not getting split correctly in the VASP set converter.

  File "../lib/python3.11/site-packages/quacc/calculators/vasp/params.py", line 471, in _convert
    potcar_setups[k] = v.split(k)[-1]
                       ^^^^^^^^^^
ValueError: empty separator

This appears to be because the list of pseudopotential symbols (which is separated by \n is not getting split into a list, so each character is treated separately.

How can we easily reproduce the issue?

from ase.build import bulk
from quacc import flow
from quacc.recipes.vasp.mp import mp_gga_relax_job


@flow
def test():
    return mp_gga_relax_job(bulk("Cu"))


test()

[Andrew-S-Rosen]

Thank you for the report, @zulissimeta! This looks like a new bug due to the release of atomate2 0.0.15. We aren't testing it on CI yet because of a dependency conflict (https://github.com/materialsproject/atomate2/issues/960). Happy to accept a fix.

[Andrew-S-Rosen]

Fixed by @chiang-yuan in #2463!