From c4e7b25e1788e96565b762d2ce5723c004afcd4c Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Tue, 17 Oct 2017 21:30:01 +0200
Subject: [PATCH] moving section_basis_set to where
section_single_configuration_calculation is open
---
parser/parser-vasp/parser_vasprun.py | 12 +++++++-----
1 file changed, 7 insertions(+), 5 deletions(-)
diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py
index ffce1ca..21a821e 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:
--
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