Fix read energy value inconsistency between read_vasp_out and read_vasp_xml (!2026) · Merge requests · ase / ase

marian-code requested to merge marian-code/ase:patch-1 into master Sep 02, 2020

Fix read energy value inconsistency between read_vasp_out and read_vasp_xml. read_vasp_xml was reading enthalpy instead of energy when PSTRESS keyword was present in INCAR. This was completely hidden and no warning was displayed. This pull request unifies the two approaches so both reader function output same value

Fix read energy value inconsistency between read_vasp_out and read_vasp_xml

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