diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py index ffce1caec1766b66950c6316c09ac10e94259e66..21a821e91639c09b2704cc97b0b357ba7b4aa3e5 100644 --- a/parser/parser-vasp/parser_vasprun.py +++ b/parser/parser-vasp/parser_vasprun.py @@ -527,6 +527,11 @@ class VasprunContext(object): def onStart_calculation(self, parser, event, element, pathStr): gIndexes = parser.tagSections[pathStr] self.singleConfCalcs.append(gIndexes["section_single_configuration_calculation"]) + if self.waveCut: + backend.openNonOverlappingSection("section_basis_set") + backend.addValue("mapping_section_basis_set_cell_dependent", self.waveCut) + backend.closeNonOverlappingSection("section_basis_set") + def onEnd_modeling(self, parser, event, element, pathStr): backend = parser.backend @@ -756,15 +761,12 @@ class VasprunContext(object): self.prec try: self.enmax - waveCut = backend.openNonOverlappingSection("section_basis_set_cell_dependent") + self.waveCut = backend.openNonOverlappingSection("section_basis_set_cell_dependent") backend.addValue("basis_set_planewave_cutoff", eV2J(self.enmax*self.prec)) backend.closeNonOverlappingSection("section_basis_set_cell_dependent") backend.openNonOverlappingSection("section_method_basis_set") - backend.addValue("mapping_section_method_basis_set_cell_associated", waveCut) + backend.addValue("mapping_section_method_basis_set_cell_associated", self.waveCut) backend.closeNonOverlappingSection("section_method_basis_set") - backend.openNonOverlappingSection("section_basis_set") - backend.addValue("mapping_section_basis_set_cell_dependent", waveCut) - backend.closeNonOverlappingSection("section_basis_set") except AttributeError: backend.pwarn("Missing ENMAX for calculating plane wave basis cut off ") except AttributeError: