Commit 8eea4f80 authored by Daria M. Tomecka's avatar Daria M. Tomecka
Browse files

update normalizer

parent bd6e8e14
......@@ -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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