From 8eea4f8049f94c7695a5c16a0a78f45b9ddcd036 Mon Sep 17 00:00:00 2001
From: "Daria M. Tomecka" <tomecka@fhi-berlin.mpg.de>
Date: Thu, 10 Aug 2017 15:45:05 +0200
Subject: [PATCH] update normalizer
---
.../classify4me_prototypes.py | 20 +++++++++----------
1 file changed, 10 insertions(+), 10 deletions(-)
diff --git a/normalizer/normalizer-prototypes/classify4me_prototypes.py b/normalizer/normalizer-prototypes/classify4me_prototypes.py
index 5605f33..cacb6ca 100644
--- a/normalizer/normalizer-prototypes/classify4me_prototypes.py
+++ b/normalizer/normalizer-prototypes/classify4me_prototypes.py
@@ -40,7 +40,7 @@ from nomadcore.parser_backend import JsonParseEventsWriterBackend
import sys
#print(sys.path)
-sys.path.append('/home/beaker/py3k/lib/python3.5/')
+#sys.path.append('/home/beaker/py3k/lib/python3.5/')
import spglib
import logging
@@ -190,7 +190,7 @@ def updatePrototypesWyckoff(protos):
wy = protoNormalizeWycoff(protoDict)
protoDict['normalized_wyckoff_spg'] = wy
except:
- logging.exception("Failed to compute normalized wyckoffs for %s", protoDict)
+ logging.exception("Failed to compute normalized wyckoffs for %s", json.dumps(protoDict))
def systemToSpg(cell, atomSpecies, atomPos):
"""uses spg to calculate the symmetry of the given system"""
@@ -279,15 +279,15 @@ def main():
dictReader = ParseStreamedDicts(sys.stdin)
while True:
sectSys = dictReader.readNextDict()
+ if sectSys is None:
+ break
try:
- if sectSys is None:
- break
- label = classify_by_norm_wyckoff(sectSys)
- if label:
- backend.openContext(sectSys['uri'])
- backend.addValue("prototype_label", label)
- backend.closeContext(sectSys['uri'])
- sys.stdout.flush()
+ label = classify_by_norm_wyckoff(sectSys)
+ if label:
+ backend.openContext(sectSys['uri'])
+ backend.addValue("prototype_label", label)
+ backend.closeContext(sectSys['uri'])
+ sys.stdout.flush()
except:
logging.exception("exception trying to calculate prototype for %s",sectSys)
--
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