BUG: Potential Inconsistency in EOS Workflows

[yanghan234]

Describe the bug

When using the EOS workflows, I noticed the following code snippets. Based on the class names and their docstrings, I assume these classes are intended to generate input files compatible with MP GGA setups, specifically for PBE functionals. However, the config_dict defined within these classes references the MPScanRelaxSet.

Could you clarify whether this behavior is intentional (a feature) or an oversight (a bug)? Thank you for your help!

Here are the relevant code lines for reference:

atomate2/src/atomate2/vasp/sets/eos.py

Lines 135 to 138 in 4b84d78

	class MPGGAEosRelaxSetGenerator(VaspInputGenerator):
	"""Class to generate MP-compatible VASP GGA EOS relax input sets."""
	config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG)

atomate2/src/atomate2/vasp/sets/eos.py

Lines 170 to 173 in 4b84d78

	class MPGGAEosStaticSetGenerator(EosSetGenerator):
	"""Class to generate MP-compatible VASP GGA EOS relax input sets."""
	config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG)

[JaGeo]

@yanghan234 thank you for reporting this.

@esoteric-ephemera could you take a look? Thank you!

[esoteric-ephemera]

Hi @JaGeo and @yanghan234: the MPGGA-prefixed sets use slightly updated parameters for EOS workflows but are still PBE-based. Looking in the incar_updates property of each EOS, METAGGA is unset. The rationale was having parity between workflow parameters for PBE-GGA and r2SCAN-meta-GGA flows

The MPLegacy-prefixed flows use MPRelaxSet and a few settings specific to the atomate 1 EOS flows (for consistency/reproducibility)

The docstrings at the top of vasp.jobs.eos and vasp.flows.eos explain this, but I should probably move that to the docs for visibility

[JaGeo]

@esoteric-ephemera thank you! Yes, it would be great if this could be included in the Docs!

[esoteric-ephemera]

Sure thing, I'll add it to the doc PR I have up now

[yanghan234]

Thank you @esoteric-ephemera and @JaGeo! This resolved my concern.