From 1925409d7d191bf159f4bf6cde27a8f01d2b031b Mon Sep 17 00:00:00 2001
From: Danio Brambila <brambila@fhi-berlin.mpg.de>
Date: Wed, 5 Jul 2017 18:04:43 +0200
Subject: [PATCH] fixing conversion of ***float to NaN
---
parser/parser-vasp/parser_vasprun.py | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py
index 7df6ce8..da5f4ce 100644
--- a/parser/parser-vasp/parser_vasprun.py
+++ b/parser/parser-vasp/parser_vasprun.py
@@ -216,12 +216,17 @@ class MyXMLParser(ET.XMLParser):
else:
mydata = data
super(MyXMLParser,self).feed(mydata)
-
+def transform2(y):
+ if '**' in y: return float('nan')
+ else: return y
def getVector(el, transform = float, field = "v"):
""" returns the vasp style vector contained in the element el (using field v).
single elements are converted using the function convert"""
- return [[transform(y) for y in re.split(r"\s+", x.text.strip())] for x in el.findall(field)]
+#
+# for x in el.findall(field):
+# for y in re.split(r"\s+", x.text.strip()):
+ return [[transform(transform2(y)) for y in re.split(r"\s+", x.text.strip())] for x in el.findall(field)]
class VasprunContext(object):
def __init__(self):
--
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