Hello, developers,
when using the generic calculation method (wfl.calculators.generic calculate) in the workflow with the ASE calculator Vasp(ase.calculators.vasp.vasp Vasp), the stress units in the output XYZ file is in eV/Å^3. When further using gap_fit ( from wfl.fit.gap.multistage import fit), do the stress need to be converted to eV as required by the gap documentation?
Hello, developers, when using the generic calculation method (wfl.calculators.generic calculate) in the workflow with the ASE calculator Vasp(ase.calculators.vasp.vasp Vasp), the stress units in the output XYZ file is in eV/Å^3. When further using gap_fit ( from wfl.fit.gap.multistage import fit), do the stress need to be converted to eV as required by the gap documentation?