pymatgen
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Need to add `enthalpy is TOTEN` to `pymatgen.io.vasp.outputs` module?
When the calculation of VASP is performed under pressure conditions, the PSTRESS
parameter needs to be added to INCAR
, and the enthalpy is TOTEN
item will be obtained in OUTCAR. Sometimes we need to extract the value of this item, so I wonder if we need to implement this operation to pymatgen.io.vasp.outputs
module?
I can submit a PR if needed. thanks!