From b94cbfc9db3bc9ab720690a545dda6543aa8bd40 Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Fri, 29 Mar 2019 12:47:19 +0100
Subject: [PATCH] Relaxed strictness on duplicate values.
---
gulpparser/main.py | 11 ++++++-----
1 file changed, 6 insertions(+), 5 deletions(-)
diff --git a/gulpparser/main.py b/gulpparser/main.py
index b6cd5cd..ed88832 100644
--- a/gulpparser/main.py
+++ b/gulpparser/main.py
@@ -231,10 +231,11 @@ class GulpContext(object):
self.use_spacegroup = False
def onClose_section_method(self, backend, gindex, section):
- species = self.data['species']
- sym, types, charges = species.T
- charges = convert_unit(charges.astype(float), 'e')
- backend.addArrayValues('x_gulp_species_charge', charges)
+ # species = self.data['species']
+ # sym, types, charges = species.T
+ # charges = convert_unit(charges.astype(float), 'e')
+ # backend.addArrayValues('x_gulp_species_charge', charges)
+ pass
def onClose_section_system(self, backend, gindex, section):
data = self.data
@@ -380,7 +381,7 @@ class GulpContext(object):
# multi_sm is a copy from Siesta
def multi_sm(self, name, startpattern, linepattern, endmatcher=None,
- conflict='fail', # 'fail', 'keep', 'overwrite'
+ conflict='overwrite', # 'fail', 'keep', 'overwrite'
*args, **kwargs):
pat = re.compile(linepattern) # XXX how to get compiled pattern?
--
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