[Feature Request]: Adjust NCORE if subspacematrix error occurs

[Andrew-S-Rosen]

Problem

If the subspacematrix error occurs in VASP, it can be because the user is studying a small system and using too many cores. There are many examples of this throughout the VASP Forum, such as here. The solution in this scenario is to increase NCORE that way there are more CPUs working on each band (and unset NPAR if present in the INCAR file to ensure the NCORE change is registered). The other solution is to drop the number of cores, but this is not something that Custodian has control over.

Proposed Solution

Add a section to the codeblock here that:

• Doubles NCORE

actions.append({"dict": "INCAR", "action": {"_set": {"NCORE": vi["INCAR"].get("NCORE", 1) * 2}}})

• Removes NPAR if it is present in the INCAR

if "NPAR" in vi["INCAR"]:
    actions.append({"dict": "INCAR", "action": {"_unset": {"NPAR": 0}}})

Then add a test.

Alternatives

No response